GENERAL INFO

Title: /DCM/TS_DCM ch3f-sch3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33269
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6FS
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -578.030264099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1119 2.3723 0.0001 3.9131

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9988 -38.8901 -38.2885 -8.9620 0.0003 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -578.030264099 Eh
Zero-point correction 0.074901 Eh
Thermal correction to Energy 0.081796 Eh
Thermal correction to Enthalpy 0.082740 Eh
Thermal correction to Gibbs Free Energy 0.043076 Eh
Sum of electronic and zero-point Energies -577.955363 Eh
Sum of electronic and thermal Energies -577.948468 Eh
Sum of electronic and thermal Enthalpies -577.947524 Eh
Sum of electronic and thermal Free Energies -577.987188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1119 2.3723 0.0001 3.9131

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9988 -38.8901 -38.2885 -8.9620 0.0003 -0.0000

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