GENERAL INFO

Title: /C60ACET/OPTFREQ C60
Browse item: https://iochem.udg.edu:8443/browse/handle/100/863
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 CI NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -2286.42777923 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
-330.5539 -330.5504 -330.5601 0.0019 0.0021 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -2286.42777924 Eh
Zero-point correction 0.376227 Eh
Thermal correction to Energy 0.396906 Eh
Thermal correction to Enthalpy 0.397850 Eh
Thermal correction to Gibbs Free Energy 0.333162 Eh
Sum of electronic and zero-point Energies -2286.051552 Eh
Sum of electronic and thermal Energies -2286.030873 Eh
Sum of electronic and thermal Enthalpies -2286.029929 Eh
Sum of electronic and thermal Free Energies -2286.094617 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
-330.5540 -330.5504 -330.5599 0.0017 0.0020 0.0008

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