GENERAL INFO

Title: /C60ACET/OPTFREQ A9
Browse item: https://iochem.udg.edu:8443/browse/handle/100/892
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 100 H 34 Cl 1 P 2 Rh 1
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -5084.67441265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3070 -2.6270 5.1586 7.8535

Quadrupole moment

XX YY ZZ XY XZ YZ
-604.5804 -599.9411 -620.0896 -10.0621 18.7935 8.8812

JOB |

Energies

Energy Value Units
SCF Done: -5084.67441265 Eh
Zero-point correction 0.998876 Eh
Thermal correction to Energy 1.060610 Eh
Thermal correction to Enthalpy 1.061554 Eh
Thermal correction to Gibbs Free Energy 0.909360 Eh
Sum of electronic and zero-point Energies -5083.675537 Eh
Sum of electronic and thermal Energies -5083.613803 Eh
Sum of electronic and thermal Enthalpies -5083.612859 Eh
Sum of electronic and thermal Free Energies -5083.765053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3070 -2.6268 5.1589 7.8536

Quadrupole moment

XX YY ZZ XY XZ YZ
-604.5801 -599.9406 -620.0893 -10.0623 18.7931 8.8817

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