GENERAL INFO

Title: c60_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92998
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C60
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

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent C60
Eps= 4.080000
Eps(inf)= 3.830000

JOB |

Energies

Energy Value Units
SCF Done: -2286.28662046 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
-324.4651 -324.4745 -324.4626 0.0016 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2286.28662047 Eh
Zero-point correction 0.375268 Eh
Thermal correction to Energy 0.396038 Eh
Thermal correction to Enthalpy 0.396982 Eh
Thermal correction to Gibbs Free Energy 0.332167 Eh
Sum of electronic and zero-point Energies -2285.911352 Eh
Sum of electronic and thermal Energies -2285.890583 Eh
Sum of electronic and thermal Enthalpies -2285.889638 Eh
Sum of electronic and thermal Free Energies -2285.954453 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
-324.4651 -324.4745 -324.4626 0.0017 0.0000 0.0000

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