GENERAL INFO

Title: /H2O SF5Staffane-TS-H2O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495293
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: -1768.57476501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5865 -17.9270 0.0864 17.9972

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1427 -212.4189 -158.4137 -38.6106 -1.3766 15.8182

JOB |

Energies

Energy Value Units
SCF Done: -1768.57476501 Eh
Zero-point correction 0.352658 Eh
Thermal correction to Energy 0.377646 Eh
Thermal correction to Enthalpy 0.378591 Eh
Thermal correction to Gibbs Free Energy 0.292276 Eh
Sum of electronic and zero-point Energies -1768.222107 Eh
Sum of electronic and thermal Energies -1768.197119 Eh
Sum of electronic and thermal Enthalpies -1768.196174 Eh
Sum of electronic and thermal Free Energies -1768.282489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5865 -17.9270 0.0864 17.9972

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1427 -212.4189 -158.4137 -38.6106 -1.3766 15.8182

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