GENERAL INFO

Title: tsc120cn_2c_dissockcn4_nrsB
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92808
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

Frozen section

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: -7343.91137183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5404 -3.0233 -2.2045 6.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-773.2065 -740.1235 -754.4953 5.0039 5.3773 2.6148

JOB |

Energies

Energy Value Units
SCF Done: -7343.91206077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3543 -3.4304 -3.0348 7.0460

Quadrupole moment

XX YY ZZ XY XZ YZ
-768.3525 -735.4811 -759.0017 5.5939 5.3711 9.9508

JOB |

Energies

Energy Value Units
SCF Done: -7343.91206077 Eh
Zero-point correction 0.778339 Eh
Thermal correction to Energy 0.844071 Eh
Thermal correction to Enthalpy 0.845016 Eh
Thermal correction to Gibbs Free Energy 0.683363 Eh
Sum of electronic and zero-point Energies -7343.133721 Eh
Sum of electronic and thermal Energies -7343.067989 Eh
Sum of electronic and thermal Enthalpies -7343.067045 Eh
Sum of electronic and thermal Free Energies -7343.228698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3543 -3.4303 -3.0349 7.0460

Quadrupole moment

XX YY ZZ XY XZ YZ
-768.3551 -735.4818 -759.0023 5.5938 5.3714 9.9510

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