GENERAL INFO

Title: /Reaction_Profile 2-syn
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479956
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C12H12ClF5O2S
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: -1972.63048463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7391 3.5904 -1.3253 3.8980

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3816 -124.0122 -129.5676 -11.3242 8.2635 -2.7894

JOB |

Energies

Energy Value Units
SCF Done: -1972.63048463 Eh
Zero-point correction 0.235861 Eh
Thermal correction to Energy 0.255117 Eh
Thermal correction to Enthalpy 0.256061 Eh
Thermal correction to Gibbs Free Energy 0.186878 Eh
Sum of electronic and zero-point Energies -1972.394623 Eh
Sum of electronic and thermal Energies -1972.375368 Eh
Sum of electronic and thermal Enthalpies -1972.374423 Eh
Sum of electronic and thermal Free Energies -1972.443606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7391 3.5904 -1.3253 3.8980

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3817 -124.0123 -129.5677 -11.3242 8.2635 -2.7894

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