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C60H2 test2 (C60H2)
Molecular Formula
C60H2
Mass
722.015650 u.
InChIKey
CBHOTRSNINLUNP-XIXRPRMCSA-N
InChI
1S/C60H2/c1-2-5-6-3(1)8-12-10-4(1)9-11-7(2)17-21-13(5)23-24-14(6)22-18(8)28-20(12)30-26-16(10)15(9)25-29-19(11)27(17)37-41-31(21)33(23)43-44-34(24)32(22)42-38(28)48-40(30)46-36(26)35(25)45-39(29)47(37)55-49(41)51(43)57-52(44)50(42)56(48)59-54(46)53(45)58(55)60(57)59/h1-2H/t1-,2+
Related Molecules
OPTIMIZE C60H2/0 DFT+D/B3LYP/6-31G**/AUTO
Theory Level Options
Disp= Grimme-D3
Ex+Corr= B3LYP
BasisSets= 6-31G** (6D, 7F)
DensityBasis= AUTO (5D, 7F)
Exchange-Correlation
IExCor= 402
DFT= T
Ex+Corr= B3LYP
ExCW= 0
ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000
ScalE2= 1.000000 1.000000
Basis Sets
BasisSets= 6-31G** (6D, 7F)
DensityBasis= AUTO (5D, 7F)
AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4.
Shells with S=P=... and L > 2 split apart in FixB.
Electronic States :

Task: OPTIMIZE C60H2/0 DFT+D/B3LYP/6-31G**/AUTO

Energy
(eV)
-2287.468454

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
6-31G**

Rotational Constants
(cm-1)

a
0.002792 b
0.002751 c
0.002732

Dipole Moments
(Debye)

mu_x
-2.065800 mu_y
0.000000 mu_z
0.137900