GENERAL INFO

Title: c120cn_2_kcn2_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93028
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

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: -5958.23560468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.6783 -12.7860 -3.3809 21.2857

Quadrupole moment

XX YY ZZ XY XZ YZ
-750.7342 -641.2130 -699.6367 12.3024 22.8726 35.1504

JOB |

Energies

Energy Value Units
SCF Done: -5958.23560467 Eh
Zero-point correction 0.766289 Eh
Thermal correction to Energy 0.820469 Eh
Thermal correction to Enthalpy 0.821413 Eh
Thermal correction to Gibbs Free Energy 0.687600 Eh
Sum of electronic and zero-point Energies -5957.469316 Eh
Sum of electronic and thermal Energies -5957.415136 Eh
Sum of electronic and thermal Enthalpies -5957.414192 Eh
Sum of electronic and thermal Free Energies -5957.548005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.6784 -12.7860 -3.3809 21.2857

Quadrupole moment

XX YY ZZ XY XZ YZ
-750.7347 -641.2133 -699.6367 12.3024 22.8726 35.1505

Report data Creative Commons License
This HTML file Creative Commons License