GENERAL INFO

Title: C60
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88361
Program: Gaussian 09 EM64L-G09RevA.02
Author: Cui, Chengxing
Formula: C60
Calculation type: Single point Structure
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2285.45607860 Eh
Zero-point correction 0.381297 Eh
Thermal correction to Energy 0.401776 Eh
Thermal correction to Enthalpy 0.402720 Eh
Thermal correction to Gibbs Free Energy 0.338352 Eh
Sum of electronic and zero-point Energies -2285.074781 Eh
Sum of electronic and thermal Energies -2285.054303 Eh
Sum of electronic and thermal Enthalpies -2285.053359 Eh
Sum of electronic and thermal Free Energies -2285.117727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0010 0.0017 0.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.2819 -327.2854 -327.2617 0.0138 -0.0096 -0.0024

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