GENERAL INFO

Title: /OPTFREQ C60
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1064
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 60
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: -2286.42775672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-330.5630 -330.5666 -330.5691 -0.0055 -0.0066 0.0066

JOB |

Energies

Energy Value Units
SCF Done: -2286.42775672 Eh
Zero-point correction 0.376264 Eh
Thermal correction to Energy 0.396920 Eh
Thermal correction to Enthalpy 0.397864 Eh
Thermal correction to Gibbs Free Energy 0.333214 Eh
Sum of electronic and zero-point Energies -2286.051493 Eh
Sum of electronic and thermal Energies -2286.030837 Eh
Sum of electronic and thermal Enthalpies -2286.029893 Eh
Sum of electronic and thermal Free Energies -2286.094543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-330.5629 -330.5668 -330.5692 -0.0056 -0.0066 0.0065

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