GENERAL INFO

Title: c120cn_2c_kcn2_nrsB
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93034
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C122N2K2
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: -5958.24004060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0511 -6.2106 -3.3969 7.7084

Quadrupole moment

XX YY ZZ XY XZ YZ
-723.1227 -689.2345 -712.1814 33.6796 25.2049 33.2886

JOB |

Energies

Energy Value Units
SCF Done: -5958.24004060 Eh
Zero-point correction 0.766730 Eh
Thermal correction to Energy 0.820579 Eh
Thermal correction to Enthalpy 0.821523 Eh
Thermal correction to Gibbs Free Energy 0.689260 Eh
Sum of electronic and zero-point Energies -5957.473311 Eh
Sum of electronic and thermal Energies -5957.419462 Eh
Sum of electronic and thermal Enthalpies -5957.418517 Eh
Sum of electronic and thermal Free Energies -5957.550781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0511 -6.2106 -3.3970 7.7085

Quadrupole moment

XX YY ZZ XY XZ YZ
-723.1246 -689.2351 -712.1818 33.6798 25.2050 33.2887

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