GENERAL INFO

Title: /Xray_Minima 37
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479993
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C13H9ClF10OS
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: -2432.98142652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8993 -0.1750 1.3160 1.6035

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4370 -181.2651 -162.9572 0.7921 -5.8521 -3.7199

JOB |

Energies

Energy Value Units
SCF Done: -2432.98142652 Eh
Zero-point correction 0.217972 Eh
Thermal correction to Energy 0.241634 Eh
Thermal correction to Enthalpy 0.242579 Eh
Thermal correction to Gibbs Free Energy 0.159327 Eh
Sum of electronic and zero-point Energies -2432.763454 Eh
Sum of electronic and thermal Energies -2432.739792 Eh
Sum of electronic and thermal Enthalpies -2432.738848 Eh
Sum of electronic and thermal Free Energies -2432.822099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8993 -0.1750 1.3160 1.6035

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4370 -181.2652 -162.9572 0.7921 -5.8521 -3.7199

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