GENERAL INFO

Title: /DCM/TS_DCM ch3f-sh-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33253
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH4FS
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: -538.714840468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4414 1.1228 0.0002 1.8271

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7953 -27.6496 -31.9113 -2.8095 -0.0011 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -538.714840468 Eh
Zero-point correction 0.044706 Eh
Thermal correction to Energy 0.050225 Eh
Thermal correction to Enthalpy 0.051169 Eh
Thermal correction to Gibbs Free Energy 0.016326 Eh
Sum of electronic and zero-point Energies -538.670135 Eh
Sum of electronic and thermal Energies -538.664616 Eh
Sum of electronic and thermal Enthalpies -538.663672 Eh
Sum of electronic and thermal Free Energies -538.698515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4414 1.1228 0.0002 1.8271

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7953 -27.6496 -31.9113 -2.8095 -0.0011 0.0005

Report data Creative Commons License
This HTML file Creative Commons License