GENERAL INFO

Title: /Inversion 1_anti
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446052
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C9H9ClF5NS
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
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: -1759.36890321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5546 -2.0010 3.6505 4.1997

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7940 -110.9588 -140.9928 6.4225 1.4681 17.4992

JOB |

Energies

Energy Value Units
SCF Done: -1759.36890321 Eh
Zero-point correction 0.181715 Eh
Thermal correction to Energy 0.196272 Eh
Thermal correction to Enthalpy 0.197217 Eh
Thermal correction to Gibbs Free Energy 0.138566 Eh
Sum of electronic and zero-point Energies -1759.187189 Eh
Sum of electronic and thermal Energies -1759.172631 Eh
Sum of electronic and thermal Enthalpies -1759.171687 Eh
Sum of electronic and thermal Free Energies -1759.230338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5546 -2.0010 3.6505 4.1997

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7940 -110.9588 -140.9928 6.4225 1.4681 17.4992

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