GENERAL INFO

Title: kcn_9an_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92971
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C10N10K9
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 C60
Eps= 4.080000
Eps(inf)= 3.830000

JOB |

Energies

Energy Value Units
SCF Done: -6328.49775046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.0873 -0.7211 0.9965 19.1269

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.6217 -281.3648 -259.7468 -31.4923 1.9526 5.7555

JOB |

Energies

Energy Value Units
SCF Done: -6328.49775046 Eh
Zero-point correction 0.066128 Eh
Thermal correction to Energy 0.120739 Eh
Thermal correction to Enthalpy 0.121683 Eh
Thermal correction to Gibbs Free Energy -0.039564 Eh
Sum of electronic and zero-point Energies -6328.431623 Eh
Sum of electronic and thermal Energies -6328.377011 Eh
Sum of electronic and thermal Enthalpies -6328.376067 Eh
Sum of electronic and thermal Free Energies -6328.537314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.0873 -0.7211 0.9965 19.1269

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.6217 -281.3648 -259.7468 -31.4923 1.9526 5.7556

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