GENERAL INFO

Title: /Optimizations Co-ppySCF3-s
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lopez Resano, Sara
Formula: C22H23CoF3NS
Calculation type: Geometry optimization Minimum
Method(s): RM06 - 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 SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1748.96966337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1057 4.1406 -2.6813 5.3636

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1309 -157.0377 -164.8223 11.7573 12.0734 -11.8548

JOB |

Energies

Energy Value Units
SCF Done: -1748.96966337 Eh
Zero-point correction 0.399755 Eh
Thermal correction to Energy 0.427433 Eh
Thermal correction to Enthalpy 0.428377 Eh
Thermal correction to Gibbs Free Energy 0.342804 Eh
Sum of electronic and zero-point Energies -1748.569909 Eh
Sum of electronic and thermal Energies -1748.542231 Eh
Sum of electronic and thermal Enthalpies -1748.541286 Eh
Sum of electronic and thermal Free Energies -1748.626859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1057 4.1406 -2.6813 5.3636

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1309 -157.0376 -164.8223 11.7573 12.0734 -11.8548

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