GENERAL INFO

Title: kcn_4_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92977
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C4N4K4
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: -2771.31632080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0040 0.0073 -0.0053 0.0099

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4839 -96.5964 -96.6133 -0.1198 -0.0907 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2771.31632080 Eh
Zero-point correction 0.026135 Eh
Thermal correction to Energy 0.047734 Eh
Thermal correction to Enthalpy 0.048678 Eh
Thermal correction to Gibbs Free Energy -0.030703 Eh
Sum of electronic and zero-point Energies -2771.290186 Eh
Sum of electronic and thermal Energies -2771.268587 Eh
Sum of electronic and thermal Enthalpies -2771.267643 Eh
Sum of electronic and thermal Free Energies -2771.347024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0040 0.0074 -0.0053 0.0099

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4838 -96.5964 -96.6133 -0.1198 -0.0906 0.0000

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