GENERAL INFO

Title: /H2O SF5Staffane-36-H2O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495291
Program: Gaussian 16 ES64L-G16RevC.01
Author: Vu, Tyson
Formula: C18H20F6OS
Calculation type: Geometry optimization Minimum
Method(s): wb97xd nosymm
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: -1768.63428896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7028 -2.4848 5.2686 5.8674

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1581 -167.4804 -174.5298 -11.9531 16.3421 12.8804

JOB |

Energies

Energy Value Units
SCF Done: -1768.63428896 Eh
Zero-point correction 0.359663 Eh
Thermal correction to Energy 0.382499 Eh
Thermal correction to Enthalpy 0.383443 Eh
Thermal correction to Gibbs Free Energy 0.301817 Eh
Sum of electronic and zero-point Energies -1768.274626 Eh
Sum of electronic and thermal Energies -1768.251790 Eh
Sum of electronic and thermal Enthalpies -1768.250846 Eh
Sum of electronic and thermal Free Energies -1768.332472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7028 -2.4848 5.2686 5.8674

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1580 -167.4804 -174.5299 -11.9530 16.3421 12.8804

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