GENERAL INFO

Title: c60cn_kcn6_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93007
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C66N6K6
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: -6443.30536774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4087 -0.8341 12.7550 13.0073

Quadrupole moment

XX YY ZZ XY XZ YZ
-487.0052 -458.1588 -452.1903 32.3395 11.7791 -5.0108

JOB |

Energies

Energy Value Units
SCF Done: -6443.30536774 Eh
Zero-point correction 0.417187 Eh
Thermal correction to Energy 0.472109 Eh
Thermal correction to Enthalpy 0.473053 Eh
Thermal correction to Gibbs Free Energy 0.322958 Eh
Sum of electronic and zero-point Energies -6442.888180 Eh
Sum of electronic and thermal Energies -6442.833259 Eh
Sum of electronic and thermal Enthalpies -6442.832315 Eh
Sum of electronic and thermal Free Energies -6442.982410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4087 -0.8341 12.7552 13.0074

Quadrupole moment

XX YY ZZ XY XZ YZ
-487.0055 -458.1590 -452.1908 32.3394 11.7793 -5.0108

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