GENERAL INFO

Title: /MeCN SF5Staffane-TS-MeCN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495300
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: -1768.57379161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4652 -10.4337 14.6775 18.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2348 -189.9037 -240.8507 -24.4519 36.1435 52.7444

JOB |

Energies

Energy Value Units
SCF Done: -1768.57379161 Eh
Zero-point correction 0.352346 Eh
Thermal correction to Energy 0.377465 Eh
Thermal correction to Enthalpy 0.378409 Eh
Thermal correction to Gibbs Free Energy 0.291000 Eh
Sum of electronic and zero-point Energies -1768.221445 Eh
Sum of electronic and thermal Energies -1768.196327 Eh
Sum of electronic and thermal Enthalpies -1768.195383 Eh
Sum of electronic and thermal Free Energies -1768.282792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4652 -10.4337 14.6775 18.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2348 -189.9037 -240.8507 -24.4519 36.1435 52.7444

Report data Creative Commons License
This HTML file Creative Commons License