GENERAL INFO

Title: tsc120cn_2c_kcn2_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92804
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

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: -5958.22519382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0945 -7.1510 -3.6021 8.2764

Quadrupole moment

XX YY ZZ XY XZ YZ
-743.0216 -683.2839 -707.0223 -12.1989 -16.9973 34.7466

JOB |

Energies

Energy Value Units
SCF Done: -5958.22519450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2602 -7.4433 -3.4073 8.2826

Quadrupole moment

XX YY ZZ XY XZ YZ
-744.5786 -681.8297 -705.4664 -10.4183 -18.1528 33.2676

JOB |

Energies

Energy Value Units
SCF Done: -5958.22519450 Eh
Zero-point correction 0.764933 Eh
Thermal correction to Energy 0.818742 Eh
Thermal correction to Enthalpy 0.819686 Eh
Thermal correction to Gibbs Free Energy 0.687101 Eh
Sum of electronic and zero-point Energies -5957.460262 Eh
Sum of electronic and thermal Energies -5957.406453 Eh
Sum of electronic and thermal Enthalpies -5957.405509 Eh
Sum of electronic and thermal Free Energies -5957.538094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2602 -7.4433 -3.4072 8.2825

Quadrupole moment

XX YY ZZ XY XZ YZ
-744.5787 -681.8298 -705.4665 -10.4186 -18.1527 33.2678

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