GENERAL INFO

Title: /Optimizations Co-ppy-SCF3-t
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lopez Resano, Sara
Formula: C22H23CoF3NS
Calculation type: Geometry optimization Minimum
Method(s): UM06 - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

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: -1749.01096832 Eh

Spin

S^2

S**2 before annihilation = 2.0728

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5064 -0.4814 -7.7139 8.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6808 -157.1221 -168.8497 10.1092 13.1405 -21.7217

JOB |

Energies

Energy Value Units
SCF Done: -1749.01096832 Eh
Zero-point correction 0.400172 Eh
Thermal correction to Energy 0.427883 Eh
Thermal correction to Enthalpy 0.428827 Eh
Thermal correction to Gibbs Free Energy 0.343355 Eh
Sum of electronic and zero-point Energies -1748.610796 Eh
Sum of electronic and thermal Energies -1748.583085 Eh
Sum of electronic and thermal Enthalpies -1748.582141 Eh
Sum of electronic and thermal Free Energies -1748.667614 Eh

Spin

S^2

S**2 before annihilation = 2.0728

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5064 -0.4814 -7.7139 8.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6808 -157.1221 -168.8497 10.1092 13.1405 -21.7217

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