GENERAL INFO

Title: /H2O SF5BCP-TS-H2O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495290
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: -1574.68395746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3354 -17.5468 -2.4706 17.7231

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4825 -178.7047 -124.4421 -60.9066 -5.6853 1.7688

JOB |

Energies

Energy Value Units
SCF Done: -1574.68395746 Eh
Zero-point correction 0.254501 Eh
Thermal correction to Energy 0.275247 Eh
Thermal correction to Enthalpy 0.276191 Eh
Thermal correction to Gibbs Free Energy 0.200288 Eh
Sum of electronic and zero-point Energies -1574.429456 Eh
Sum of electronic and thermal Energies -1574.408711 Eh
Sum of electronic and thermal Enthalpies -1574.407767 Eh
Sum of electronic and thermal Free Energies -1574.483669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3354 -17.5469 -2.4706 17.7231

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4825 -178.7047 -124.4421 -60.9066 -5.6853 1.7688

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