GENERAL INFO

Title: c120cn_2_kcn4_nrsB
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93027
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C124N4K4
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: -7343.92629591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.5097 -13.9098 0.4699 21.5934

Quadrupole moment

XX YY ZZ XY XZ YZ
-794.3884 -705.1594 -742.3894 3.9750 -6.8193 -2.2469

JOB |

Energies

Energy Value Units
SCF Done: -7343.92629591 Eh
Zero-point correction 0.779754 Eh
Thermal correction to Energy 0.845503 Eh
Thermal correction to Enthalpy 0.846448 Eh
Thermal correction to Gibbs Free Energy 0.685219 Eh
Sum of electronic and zero-point Energies -7343.146542 Eh
Sum of electronic and thermal Energies -7343.080793 Eh
Sum of electronic and thermal Enthalpies -7343.079848 Eh
Sum of electronic and thermal Free Energies -7343.241077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.5097 -13.9101 0.4699 21.5935

Quadrupole moment

XX YY ZZ XY XZ YZ
-794.3906 -705.1607 -742.3894 3.9754 -6.8190 -2.2472

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