GENERAL INFO

Title: /Mechanism CF3SF4Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446072
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: CClF7S
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: -1594.20268376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0255 -0.1028 -0.4492 0.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3993 -67.4003 -61.6714 0.0054 0.0625 0.2677

JOB |

Energies

Energy Value Units
SCF Done: -1594.20268376 Eh
Zero-point correction 0.031305 Eh
Thermal correction to Energy 0.040570 Eh
Thermal correction to Enthalpy 0.041514 Eh
Thermal correction to Gibbs Free Energy -0.004585 Eh
Sum of electronic and zero-point Energies -1594.171379 Eh
Sum of electronic and thermal Energies -1594.162114 Eh
Sum of electronic and thermal Enthalpies -1594.161170 Eh
Sum of electronic and thermal Free Energies -1594.207269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0255 -0.1028 -0.4492 0.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3993 -67.4003 -61.6714 0.0054 0.0625 0.2677

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