GENERAL INFO

Title: /Xray_Minima 32_prime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479991
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C15H13ClF8O2S
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: -2387.13670352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4466 1.5658 -1.3149 2.5047

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7443 -173.3266 -164.0541 -6.6412 -3.6724 -16.7369

JOB |

Energies

Energy Value Units
SCF Done: -2387.13670352 Eh
Zero-point correction 0.274145 Eh
Thermal correction to Energy 0.299424 Eh
Thermal correction to Enthalpy 0.300369 Eh
Thermal correction to Gibbs Free Energy 0.213911 Eh
Sum of electronic and zero-point Energies -2386.862559 Eh
Sum of electronic and thermal Energies -2386.837279 Eh
Sum of electronic and thermal Enthalpies -2386.836335 Eh
Sum of electronic and thermal Free Energies -2386.922793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4466 1.5658 -1.3149 2.5047

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7443 -173.3266 -164.0540 -6.6412 -3.6724 -16.7369

Report data Creative Commons License
This HTML file Creative Commons License