GENERAL INFO

Title: /Optimizations TS1-t
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lopez Resano, Sara
Formula: C22H23CoF3NS
Calculation type: Geometry optimization TS
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: -1748.96733843 Eh

Spin

S^2

S**2 before annihilation = 2.1157

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8161 2.6530 -4.2679 5.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8588 -161.9933 -164.9557 6.8061 14.0013 -15.5766

JOB |

Energies

Energy Value Units
SCF Done: -1748.96733843 Eh
Zero-point correction 0.396966 Eh
Thermal correction to Energy 0.424902 Eh
Thermal correction to Enthalpy 0.425846 Eh
Thermal correction to Gibbs Free Energy 0.339481 Eh
Sum of electronic and zero-point Energies -1748.570372 Eh
Sum of electronic and thermal Energies -1748.542437 Eh
Sum of electronic and thermal Enthalpies -1748.541493 Eh
Sum of electronic and thermal Free Energies -1748.627858 Eh

Spin

S^2

S**2 before annihilation = 2.1157

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8161 2.6530 -4.2679 5.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8588 -161.9933 -164.9556 6.8061 14.0013 -15.5766

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