GENERAL INFO

Title: tsc120cn_2c_dissockcn2_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92809
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C122N2K2
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

Frozen section

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: -5958.22191219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0803 -3.9041 -4.5414 7.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-728.7442 -689.6780 -701.4537 3.8635 -23.9303 36.4629

JOB |

Energies

Energy Value Units
SCF Done: -5958.22179249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5211 -4.2758 -4.6103 8.3677

Quadrupole moment

XX YY ZZ XY XZ YZ
-730.3717 -687.7829 -702.0616 3.1075 -23.5401 36.4028

JOB |

Energies

Energy Value Units
SCF Done: -5958.22179249 Eh
Zero-point correction 0.764675 Eh
Thermal correction to Energy 0.818770 Eh
Thermal correction to Enthalpy 0.819714 Eh
Thermal correction to Gibbs Free Energy 0.686180 Eh
Sum of electronic and zero-point Energies -5957.457117 Eh
Sum of electronic and thermal Energies -5957.403023 Eh
Sum of electronic and thermal Enthalpies -5957.402078 Eh
Sum of electronic and thermal Free Energies -5957.535612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5211 -4.2758 -4.6103 8.3677

Quadrupole moment

XX YY ZZ XY XZ YZ
-730.3718 -687.7830 -702.0617 3.1075 -23.5402 36.4029

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