Theoretical spectral database of polycyclic aromatic hydrocarbons

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Tetrahydro(4,5,9,10)pyrene (C16H14)

Molecular Formula	C16H14
Mass	206.109550 u.
InChIKey	XDFUNRTWHPWCKO-UHFFFAOYSA-N
InChI	1S/C16H14/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-6H,7-10H2
Related Molecules

Electronic States :

Task: OPTIMIZE C16H14/0 DFT+D/B3LYP/6-311G**/AUTO

Energy
(eV)
-618.343784

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
6-311G**

Rotational Constants
(cm-1)

a
0.031151 b
0.018072 c
0.011773

Dipole Moments
(Debye)

mu_x
0.000000 mu_y
0.000000 mu_z
0.000000

Task: FREQUENCIES C16H14/0 DFT+D/B3LYP/6-311G**/AUTO

Energy
(eV)
-618.343784

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
6-311G**

Rotational Constants
(cm-1)

a
0.031151 b
0.018072 c
0.011773

Dipole Moments
(Debye)

mu_x
0.000000 mu_y
0.000000 mu_z
0.000000

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C16H14/0 DFT+D/B3LYP/6-311G**/AUTO

Energy
(eV)
-618.337268

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
6-311G**

Rotational Constants
(cm-1)

a
0.030909 b
0.018000 c
0.011571

Dipole Moments
(Debye)

mu_x
0.000000 mu_y
0.000000 mu_z
0.000000

Task: FREQUENCIES C16H14/0 DFT+D/B3LYP/6-311G**/AUTO

Energy
(eV)
-618.337268

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
6-311G**

Rotational Constants
(cm-1)

a
0.030908 b
0.018000 c
0.011571

Dipole Moments
(Debye)

mu_x
0.000000 mu_y
0.000000 mu_z
0.000000

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C16H14/0 DFT+D/B3LYP/D95V**

Energy
(eV)
-618.318547

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.030963 b
0.017997 c
0.011712

Task: FREQUENCIES C16H14/0 DFT+D/B3LYP/D95V**

Energy
(eV)
-618.318547

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.030962 b
0.017996 c
0.011711

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C16H14/0 DFT+D/B3LYP/D95V**

Energy
(eV)
-618.312192

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.030736 b
0.017925 c
0.011516

Task: FREQUENCIES C16H14/0 DFT+D/B3LYP/D95V**

Energy
(eV)
-618.312192

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.030736 b
0.017925 c
0.011516

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C16H14/0 DFT+D/B3LYP/CUSTOM/AUTO

Energy
(eV)
-618.229095

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
CUSTOM

Rotational Constants
(cm-1)

a
0.031009 b
0.017990 c
0.011716

Dipole Moments
(Debye)

mu_x
0.000000 mu_y
0.000000 mu_z
0.000000

Task: FREQUENCIES C16H14/0 DFT+D/B3LYP/CUSTOM/AUTO

Energy
(eV)
-618.229027

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
CUSTOM

Rotational Constants
(cm-1)

a
0.031009 b
0.017990 c
0.011716

Dipole Moments
(Debye)

mu_x
0.000000 mu_y
0.000000 mu_z
0.000000

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C16H14/0 DFT+D/B3LYP/CUSTOM/AUTO

Energy
(eV)
-618.222699

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
CUSTOM

Rotational Constants
(cm-1)

a
0.030774 b
0.017919 c
0.011519

Dipole Moments
(Debye)

mu_x
0.000000 mu_y
0.000000 mu_z
0.000000

Task: FREQUENCIES C16H14/0 DFT+D/B3LYP/CUSTOM/AUTO

Energy
(eV)
-618.222630

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
CUSTOM

Rotational Constants
(cm-1)

a
0.030774 b
0.017919 c
0.011519

Dipole Moments
(Debye)

mu_x
0.000000 mu_y
0.000000 mu_z
0.000000

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C16H14/0 DFT+D/B3LYP/4-31G/AUTO

Energy
(eV)
-617.402717

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
4-31G

Rotational Constants
(cm-1)

a
0.031057 b
0.018028 c
0.011744

Dipole Moments
(Debye)

mu_x
0.000000 mu_y
0.000000 mu_z
0.000000

Task: FREQUENCIES C16H14/0 DFT+D/B3LYP/4-31G/AUTO

Energy
(eV)
-617.402717

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
4-31G

Rotational Constants
(cm-1)

a
0.031057 b
0.018027 c
0.011744

Dipole Moments
(Debye)

mu_x
0.000000 mu_y
0.000000 mu_z
0.000000

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C16H14/0 DFT+D/B3LYP/4-31G/AUTO

Energy
(eV)
-617.395830

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
4-31G

Rotational Constants
(cm-1)

a
0.030799 b
0.017959 c
0.011538

Dipole Moments
(Debye)

mu_x
0.000000 mu_y
0.000000 mu_z
0.000000

Task: FREQUENCIES C16H14/0 DFT+D/B3LYP/4-31G/AUTO

Energy
(eV)
-617.395830

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
4-31G

Rotational Constants
(cm-1)

a
0.030799 b
0.017959 c
0.011538

Dipole Moments
(Debye)

mu_x
0.000000 mu_y
0.000000 mu_z
0.000000

Vibration Analisys

Harmonic: link
Anharmonic: None