GENERAL INFO

Title: /Mechanism 2C_anti
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446068
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: -1996.87649781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5711 -0.7974 -1.4189 3.9245

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5223 -122.5715 -116.9328 4.2109 -19.9716 7.5299

JOB |

Energies

Energy Value Units
SCF Done: -1996.87649781 Eh
Zero-point correction 0.192204 Eh
Thermal correction to Energy 0.210129 Eh
Thermal correction to Enthalpy 0.211073 Eh
Thermal correction to Gibbs Free Energy 0.144394 Eh
Sum of electronic and zero-point Energies -1996.684294 Eh
Sum of electronic and thermal Energies -1996.666369 Eh
Sum of electronic and thermal Enthalpies -1996.665425 Eh
Sum of electronic and thermal Free Energies -1996.732104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5711 -0.7974 -1.4189 3.9245

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5223 -122.5715 -116.9329 4.2109 -19.9716 7.5299

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