GENERAL INFO

Title: c120cn_2c_kcn4_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93032
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: -7343.93218137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3773 -7.5859 -2.8794 10.9664

Quadrupole moment

XX YY ZZ XY XZ YZ
-782.8243 -718.4029 -756.6791 17.9846 10.1382 4.0862

JOB |

Energies

Energy Value Units
SCF Done: -7343.93218137 Eh
Zero-point correction 0.780332 Eh
Thermal correction to Energy 0.845768 Eh
Thermal correction to Enthalpy 0.846712 Eh
Thermal correction to Gibbs Free Energy 0.686972 Eh
Sum of electronic and zero-point Energies -7343.151850 Eh
Sum of electronic and thermal Energies -7343.086414 Eh
Sum of electronic and thermal Enthalpies -7343.085470 Eh
Sum of electronic and thermal Free Energies -7343.245209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3773 -7.5859 -2.8794 10.9664

Quadrupole moment

XX YY ZZ XY XZ YZ
-782.8222 -718.4015 -756.6784 17.9848 10.1383 4.0865

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