GENERAL INFO

Title: kcn_3cat_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92980
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C2N2K3
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: -1985.46774666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6232 0.0229 0.3552 2.6473

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3935 236.3420 -53.9929 0.9911 0.1148 -11.5840

JOB |

Energies

Energy Value Units
SCF Done: -1985.46774666 Eh
Zero-point correction 0.013169 Eh
Thermal correction to Energy 0.025550 Eh
Thermal correction to Enthalpy 0.026494 Eh
Thermal correction to Gibbs Free Energy -0.031920 Eh
Sum of electronic and zero-point Energies -1985.454578 Eh
Sum of electronic and thermal Energies -1985.442197 Eh
Sum of electronic and thermal Enthalpies -1985.441253 Eh
Sum of electronic and thermal Free Energies -1985.499667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6232 0.0229 0.3552 2.6473

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3935 236.3420 -53.9929 0.9911 0.1148 -11.5840

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