GENERAL INFO

Title: /Mechanism 2C_syn
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446069
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: -1996.87882877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3281 -0.2216 -0.1833 2.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5730 -128.4393 -123.9831 2.6794 -10.4708 9.2124

JOB |

Energies

Energy Value Units
SCF Done: -1996.87882877 Eh
Zero-point correction 0.192793 Eh
Thermal correction to Energy 0.210563 Eh
Thermal correction to Enthalpy 0.211507 Eh
Thermal correction to Gibbs Free Energy 0.145904 Eh
Sum of electronic and zero-point Energies -1996.686035 Eh
Sum of electronic and thermal Energies -1996.668266 Eh
Sum of electronic and thermal Enthalpies -1996.667321 Eh
Sum of electronic and thermal Free Energies -1996.732925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3281 -0.2216 -0.1833 2.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5731 -128.4393 -123.9831 2.6794 -10.4708 9.2124

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