GENERAL INFO

Title: c120cn_2c_ksalt_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93031
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C121NK
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: -5265.40590824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6198 -10.0899 3.0807 13.6234

Quadrupole moment

XX YY ZZ XY XZ YZ
-734.4093 -621.9879 -693.7530 -1.4855 4.5287 -21.8178

JOB |

Energies

Energy Value Units
SCF Done: -5265.40590824 Eh
Zero-point correction 0.759974 Eh
Thermal correction to Energy 0.807893 Eh
Thermal correction to Enthalpy 0.808838 Eh
Thermal correction to Gibbs Free Energy 0.692150 Eh
Sum of electronic and zero-point Energies -5264.645934 Eh
Sum of electronic and thermal Energies -5264.598015 Eh
Sum of electronic and thermal Enthalpies -5264.597071 Eh
Sum of electronic and thermal Free Energies -5264.713758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6198 -10.0899 3.0807 13.6234

Quadrupole moment

XX YY ZZ XY XZ YZ
-734.4093 -621.9879 -693.7530 -1.4855 4.5287 -21.8178

Report data Creative Commons License
This HTML file Creative Commons License