GENERAL INFO

Title: /MeOH SF5BCP-TS-MeOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495304
Program: Gaussian 16 ES64L-G16RevC.01
Author: Vu, Tyson
Formula: C13H14F6OS
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: -1574.68290518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2908 -17.4290 -2.4571 17.6037

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9793 -177.8436 -124.3612 -59.9708 -5.6290 1.7294

JOB |

Energies

Energy Value Units
SCF Done: -1574.68290518 Eh
Zero-point correction 0.254623 Eh
Thermal correction to Energy 0.275304 Eh
Thermal correction to Enthalpy 0.276248 Eh
Thermal correction to Gibbs Free Energy 0.200979 Eh
Sum of electronic and zero-point Energies -1574.428282 Eh
Sum of electronic and thermal Energies -1574.407601 Eh
Sum of electronic and thermal Enthalpies -1574.406657 Eh
Sum of electronic and thermal Free Energies -1574.481926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2908 -17.4290 -2.4571 17.6037

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9793 -177.8436 -124.3612 -59.9708 -5.6290 1.7294

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