GENERAL INFO

Title: /Optimizations Co-ppySCF3-2+-t
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27759
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: 2 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: -1748.66136773 Eh

Spin

S^2

S**2 before annihilation = 2.1644

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6305 5.2227 -3.5695 9.1641

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0057 -105.8417 -125.4181 13.8106 15.5634 -9.9417

JOB |

Energies

Energy Value Units
SCF Done: -1748.66136773 Eh
Zero-point correction 0.403252 Eh
Thermal correction to Energy 0.430104 Eh
Thermal correction to Enthalpy 0.431048 Eh
Thermal correction to Gibbs Free Energy 0.348165 Eh
Sum of electronic and zero-point Energies -1748.258115 Eh
Sum of electronic and thermal Energies -1748.231264 Eh
Sum of electronic and thermal Enthalpies -1748.230320 Eh
Sum of electronic and thermal Free Energies -1748.313202 Eh

Spin

S^2

S**2 before annihilation = 2.1644

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6305 5.2227 -3.5695 9.1641

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0057 -105.8417 -125.4181 13.8106 15.5634 -9.9417

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