GENERAL INFO

Title: kcn_3_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92979
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C3N3K3
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: -2078.45898438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8991 1.6403 -3.4130 13.4434

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1676 -70.8233 -82.1083 -1.7648 20.1333 -8.3127

JOB |

Energies

Energy Value Units
SCF Done: -2078.45898438 Eh
Zero-point correction 0.019427 Eh
Thermal correction to Energy 0.035198 Eh
Thermal correction to Enthalpy 0.036142 Eh
Thermal correction to Gibbs Free Energy -0.029580 Eh
Sum of electronic and zero-point Energies -2078.439558 Eh
Sum of electronic and thermal Energies -2078.423786 Eh
Sum of electronic and thermal Enthalpies -2078.422842 Eh
Sum of electronic and thermal Free Energies -2078.488564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8991 1.6403 -3.4130 13.4434

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1676 -70.8233 -82.1083 -1.7648 20.1333 -8.3127

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