GENERAL INFO

Title: /Optimizations Co-ppySCF3-+-d
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27764
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: 1 2

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: -1748.86034129 Eh

Spin

S^2

S**2 before annihilation = 0.8086

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3365 6.5740 -2.7464 8.3406

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2513 -128.7258 -141.8531 15.0497 14.5416 -10.7632

JOB |

Energies

Energy Value Units
SCF Done: -1748.86034129 Eh
Zero-point correction 0.401769 Eh
Thermal correction to Energy 0.429319 Eh
Thermal correction to Enthalpy 0.430264 Eh
Thermal correction to Gibbs Free Energy 0.345056 Eh
Sum of electronic and zero-point Energies -1748.458572 Eh
Sum of electronic and thermal Energies -1748.431022 Eh
Sum of electronic and thermal Enthalpies -1748.430078 Eh
Sum of electronic and thermal Free Energies -1748.515285 Eh

Spin

S^2

S**2 before annihilation = 0.8086

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3365 6.5740 -2.7464 8.3406

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2513 -128.7258 -141.8531 15.0497 14.5416 -10.7632

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