GENERAL INFO

Title: /MeCN SF5Staffane-36-MeCN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495298
Program: Gaussian 16 ES64L-G16RevC.01
Author: Vu, Tyson
Formula: C18H20F6OS
Calculation type: Geometry optimization Minimum
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: -1768.63406552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6902 -2.4842 5.2353 5.8357

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1078 -167.4112 -174.4877 -11.9177 16.3267 12.8586

JOB |

Energies

Energy Value Units
SCF Done: -1768.63406552 Eh
Zero-point correction 0.359687 Eh
Thermal correction to Energy 0.382520 Eh
Thermal correction to Enthalpy 0.383464 Eh
Thermal correction to Gibbs Free Energy 0.301922 Eh
Sum of electronic and zero-point Energies -1768.274378 Eh
Sum of electronic and thermal Energies -1768.251545 Eh
Sum of electronic and thermal Enthalpies -1768.250601 Eh
Sum of electronic and thermal Free Energies -1768.332144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6902 -2.4842 5.2353 5.8357

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1078 -167.4112 -174.4877 -11.9177 16.3267 12.8586

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