GENERAL INFO

Title: c60_radicalanion
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92997
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C60
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 2

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -2286.40794087 Eh

Spin

S^2

S**2 before annihilation = 0.7549

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
-356.7173 -351.4031 -356.6053 0.0039 -0.0119 0.0043

JOB |

Energies

Energy Value Units
SCF Done: -2286.40794086 Eh
Zero-point correction 0.368693 Eh
Thermal correction to Energy 0.390929 Eh
Thermal correction to Enthalpy 0.391873 Eh
Thermal correction to Gibbs Free Energy 0.322264 Eh
Sum of electronic and zero-point Energies -2286.039247 Eh
Sum of electronic and thermal Energies -2286.017012 Eh
Sum of electronic and thermal Enthalpies -2286.016068 Eh
Sum of electronic and thermal Free Energies -2286.085677 Eh

Spin

S^2

S**2 before annihilation = 0.7549

IR spectrum

Selected frequency:

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
-356.7172 -351.4032 -356.6053 0.0039 -0.0119 0.0043

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