GENERAL INFO

Title: /MeOH SF5Staffane-TS-MeOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495307
Program: Gaussian 16 ES64L-G16RevC.01
Author: Vu, Tyson
Formula: C18H20F6OS
Calculation type: Geometry optimization TS
Method(s): wb97xd
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1768.57368038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6673 -17.7882 0.1182 17.8666

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6409 -211.1721 -158.3615 -38.5364 -1.2236 15.5985

JOB |

Energies

Energy Value Units
SCF Done: -1768.57368038 Eh
Zero-point correction 0.352767 Eh
Thermal correction to Energy 0.377711 Eh
Thermal correction to Enthalpy 0.378655 Eh
Thermal correction to Gibbs Free Energy 0.292635 Eh
Sum of electronic and zero-point Energies -1768.220913 Eh
Sum of electronic and thermal Energies -1768.195969 Eh
Sum of electronic and thermal Enthalpies -1768.195025 Eh
Sum of electronic and thermal Free Energies -1768.281045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6672 -17.7882 0.1182 17.8666

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6409 -211.1720 -158.3615 -38.5364 -1.2236 15.5985

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