GENERAL INFO

Title: tsc120cn_2c_dissockcn4_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92807
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] (calculation did not converge)

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: -7343.91269139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4952 -2.5036 -2.1618 5.5811

Quadrupole moment

XX YY ZZ XY XZ YZ
-764.1654 -739.3350 -757.2476 9.4335 4.3707 3.5979

JOB |

Energies

Energy Value Units
SCF Done: -7343.91216906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2428 -3.4058 -2.2952 6.6599

Quadrupole moment

XX YY ZZ XY XZ YZ
-768.5539 -736.4151 -757.1190 10.7422 5.4538 3.2975

JOB |

Energies

Energy Value Units
SCF Done: -7343.91216906 Eh
Zero-point correction 0.778424 Eh
Thermal correction to Energy 0.844105 Eh
Thermal correction to Enthalpy 0.845049 Eh
Thermal correction to Gibbs Free Energy 0.683609 Eh
Sum of electronic and zero-point Energies -7343.133745 Eh
Sum of electronic and thermal Energies -7343.068064 Eh
Sum of electronic and thermal Enthalpies -7343.067120 Eh
Sum of electronic and thermal Free Energies -7343.228560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2428 -3.4059 -2.2951 6.6599

Quadrupole moment

XX YY ZZ XY XZ YZ
-768.5533 -736.4150 -757.1182 10.7423 5.4541 3.2973

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