GENERAL INFO

Title: kcn_4cat_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92978
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C3N3K4
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: -2678.32023002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0925 -0.0009 -4.1150 4.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8133 -56.6584 -55.2515 -0.0261 -3.4266 -0.0456

JOB |

Energies

Energy Value Units
SCF Done: -2678.32023002 Eh
Zero-point correction 0.020050 Eh
Thermal correction to Energy 0.038045 Eh
Thermal correction to Enthalpy 0.038989 Eh
Thermal correction to Gibbs Free Energy -0.033045 Eh
Sum of electronic and zero-point Energies -2678.300180 Eh
Sum of electronic and thermal Energies -2678.282185 Eh
Sum of electronic and thermal Enthalpies -2678.281241 Eh
Sum of electronic and thermal Free Energies -2678.353275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0925 -0.0009 -4.1150 4.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8133 -56.6584 -55.2515 -0.0261 -3.4266 -0.0456

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