GENERAL INFO

Title: c120_c_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93018
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C120
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: -4572.59114849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 0.0000 0.0000 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-651.2475 -651.6704 -654.7788 -0.0740 -0.0048 0.0177

JOB |

Energies

Energy Value Units
SCF Done: -4572.59114852 Eh
Zero-point correction 0.752327 Eh
Thermal correction to Energy 0.795458 Eh
Thermal correction to Enthalpy 0.796402 Eh
Thermal correction to Gibbs Free Energy 0.690369 Eh
Sum of electronic and zero-point Energies -4571.838821 Eh
Sum of electronic and thermal Energies -4571.795690 Eh
Sum of electronic and thermal Enthalpies -4571.794746 Eh
Sum of electronic and thermal Free Energies -4571.900780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 0.0000 0.0000 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-651.2473 -651.6706 -654.7793 -0.0741 -0.0048 0.0177

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