GENERAL INFO

Title: /Inversion 1_syn
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446054
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: -1759.36776605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8701 -1.9957 2.3749 3.6222

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2766 -108.9063 -140.1677 0.0673 0.3538 18.4264

JOB |

Energies

Energy Value Units
SCF Done: -1759.36776605 Eh
Zero-point correction 0.181925 Eh
Thermal correction to Energy 0.196461 Eh
Thermal correction to Enthalpy 0.197405 Eh
Thermal correction to Gibbs Free Energy 0.138621 Eh
Sum of electronic and zero-point Energies -1759.185841 Eh
Sum of electronic and thermal Energies -1759.171305 Eh
Sum of electronic and thermal Enthalpies -1759.170361 Eh
Sum of electronic and thermal Free Energies -1759.229145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8701 -1.9957 2.3749 3.6222

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2766 -108.9063 -140.1677 0.0673 0.3538 18.4264

Report data Creative Commons License
This HTML file Creative Commons License