GENERAL INFO

Title: /Optimizations TS1-s
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lopez Resano, Sara
Formula: C22H23CoF3NS
Calculation type: Geometry optimization TS
Method(s): RM06 - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

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: -1748.96058500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0206 1.4636 -2.7750 3.1374

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5369 -162.3174 -168.1561 3.3835 9.2432 -13.1782

JOB |

Energies

Energy Value Units
SCF Done: -1748.96058500 Eh
Zero-point correction 0.398248 Eh
Thermal correction to Energy 0.425477 Eh
Thermal correction to Enthalpy 0.426421 Eh
Thermal correction to Gibbs Free Energy 0.343053 Eh
Sum of electronic and zero-point Energies -1748.562337 Eh
Sum of electronic and thermal Energies -1748.535108 Eh
Sum of electronic and thermal Enthalpies -1748.534164 Eh
Sum of electronic and thermal Free Energies -1748.617532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0206 1.4636 -2.7750 3.1374

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5369 -162.3174 -168.1560 3.3835 9.2432 -13.1782

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