GENERAL INFO

Title: c60cn_freeanion
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93014
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C61N
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: -1 1

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: -2379.25106701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0046 -1.8702 -8.7477 8.9453

Quadrupole moment

XX YY ZZ XY XZ YZ
-361.4189 -358.6911 -414.8999 -0.0056 0.0101 -3.6145

JOB |

Energies

Energy Value Units
SCF Done: -2379.25106701 Eh
Zero-point correction 0.382054 Eh
Thermal correction to Energy 0.405369 Eh
Thermal correction to Enthalpy 0.406313 Eh
Thermal correction to Gibbs Free Energy 0.336300 Eh
Sum of electronic and zero-point Energies -2378.869013 Eh
Sum of electronic and thermal Energies -2378.845698 Eh
Sum of electronic and thermal Enthalpies -2378.844754 Eh
Sum of electronic and thermal Free Energies -2378.914767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0046 -1.8701 -8.7478 8.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-361.4185 -358.6914 -414.8998 -0.0055 0.0101 -3.6147

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