GENERAL INFO

Title: /Mechanism 1C_anti
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446064
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: -1759.32961198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8565 -0.5547 -2.3294 4.5394

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4233 -105.3963 -97.1819 4.3042 -20.4966 6.8199

JOB |

Energies

Energy Value Units
SCF Done: -1759.32961198 Eh
Zero-point correction 0.180617 Eh
Thermal correction to Energy 0.195332 Eh
Thermal correction to Enthalpy 0.196276 Eh
Thermal correction to Gibbs Free Energy 0.137981 Eh
Sum of electronic and zero-point Energies -1759.148995 Eh
Sum of electronic and thermal Energies -1759.134280 Eh
Sum of electronic and thermal Enthalpies -1759.133336 Eh
Sum of electronic and thermal Free Energies -1759.191631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8565 -0.5547 -2.3294 4.5394

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4233 -105.3963 -97.1819 4.3042 -20.4966 6.8199

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