GENERAL INFO

Title: /Inversion 2_anti
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446055
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C10H9ClF7NS
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: -1996.91310333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2401 -1.3633 3.1873 3.4749

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4020 -124.0927 -151.9283 3.5135 7.2847 11.7825

JOB |

Energies

Energy Value Units
SCF Done: -1996.91310333 Eh
Zero-point correction 0.193259 Eh
Thermal correction to Energy 0.211017 Eh
Thermal correction to Enthalpy 0.211962 Eh
Thermal correction to Gibbs Free Energy 0.144978 Eh
Sum of electronic and zero-point Energies -1996.719844 Eh
Sum of electronic and thermal Energies -1996.702086 Eh
Sum of electronic and thermal Enthalpies -1996.701142 Eh
Sum of electronic and thermal Free Energies -1996.768125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2401 -1.3633 3.1873 3.4749

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4019 -124.0928 -151.9283 3.5135 7.2847 11.7825

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