GENERAL INFO

Title: /Optimizations Co-ppySCF3-t
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27768
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: -1748.97719291 Eh

Spin

S^2

S**2 before annihilation = 2.0954

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8010 7.1157 -1.9071 7.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1867 -156.0162 -166.4796 11.8727 13.8899 -14.0420

JOB |

Energies

Energy Value Units
SCF Done: -1748.97719291 Eh
Zero-point correction 0.398788 Eh
Thermal correction to Energy 0.427205 Eh
Thermal correction to Enthalpy 0.428150 Eh
Thermal correction to Gibbs Free Energy 0.340138 Eh
Sum of electronic and zero-point Energies -1748.578405 Eh
Sum of electronic and thermal Energies -1748.549988 Eh
Sum of electronic and thermal Enthalpies -1748.549043 Eh
Sum of electronic and thermal Free Energies -1748.637055 Eh

Spin

S^2

S**2 before annihilation = 2.0954

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8010 7.1157 -1.9071 7.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1867 -156.0162 -166.4796 11.8727 13.8899 -14.0420

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