GENERAL INFO

Title: /Isodesmic_equation 13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492689
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C11H12ClF5OS
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: -1859.28406373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1560 -1.5553 -0.9185 1.8130

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4730 -114.9037 -117.0219 -4.7402 0.2297 -2.5644

JOB |

Energies

Energy Value Units
SCF Done: -1859.28406373 Eh
Zero-point correction 0.226570 Eh
Thermal correction to Energy 0.243629 Eh
Thermal correction to Enthalpy 0.244574 Eh
Thermal correction to Gibbs Free Energy 0.181488 Eh
Sum of electronic and zero-point Energies -1859.057494 Eh
Sum of electronic and thermal Energies -1859.040434 Eh
Sum of electronic and thermal Enthalpies -1859.039490 Eh
Sum of electronic and thermal Free Energies -1859.102576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1560 -1.5553 -0.9185 1.8130

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4730 -114.9037 -117.0219 -4.7402 0.2297 -2.5644

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