GENERAL INFO

Title: kcn_5cat_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92976
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C4N4K5
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: -3371.16166890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0111 0.3035 13.7682 13.7716

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6654 -88.4048 -45.6280 1.2822 -0.0783 0.5645

JOB |

Energies

Energy Value Units
SCF Done: -3371.16166890 Eh
Zero-point correction 0.027356 Eh
Thermal correction to Energy 0.050763 Eh
Thermal correction to Enthalpy 0.051707 Eh
Thermal correction to Gibbs Free Energy -0.031486 Eh
Sum of electronic and zero-point Energies -3371.134313 Eh
Sum of electronic and thermal Energies -3371.110906 Eh
Sum of electronic and thermal Enthalpies -3371.109962 Eh
Sum of electronic and thermal Free Energies -3371.193155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0111 0.3035 13.7683 13.7716

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6654 -88.4048 -45.6280 1.2822 -0.0783 0.5645

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