GENERAL INFO

Title: AFkcn_4_nostrain
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92716
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: -484.266373202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 0.0037 0.0009 0.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1281 -94.4475 -94.4645 -0.0499 -0.0369 0.0069

JOB |

Energies

Energy Value Units
SCF Done: -484.266373202 Eh
Zero-point correction 0.026273 Eh
Thermal correction to Energy 0.047759 Eh
Thermal correction to Enthalpy 0.048703 Eh
Thermal correction to Gibbs Free Energy -0.029841 Eh
Sum of electronic and zero-point Energies -484.240100 Eh
Sum of electronic and thermal Energies -484.218614 Eh
Sum of electronic and thermal Enthalpies -484.217670 Eh
Sum of electronic and thermal Free Energies -484.296214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 0.0037 0.0009 0.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1281 -94.4475 -94.4645 -0.0499 -0.0369 0.0069

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