GENERAL INFO

Title: 3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322423
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C11H12ClF7S
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: -1983.65448021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2509 1.2306 -0.1533 1.2652

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1288 -157.7988 -126.5630 -9.9598 2.1836 7.1749

JOB |

Energies

Energy Value Units
SCF Done: -1983.65448021 Eh
Zero-point correction 0.226387 Eh
Thermal correction to Energy 0.244501 Eh
Thermal correction to Enthalpy 0.245445 Eh
Thermal correction to Gibbs Free Energy 0.177042 Eh
Sum of electronic and zero-point Energies -1983.428094 Eh
Sum of electronic and thermal Energies -1983.409979 Eh
Sum of electronic and thermal Enthalpies -1983.409035 Eh
Sum of electronic and thermal Free Energies -1983.477438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2509 1.2306 -0.1533 1.2652

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1288 -157.7988 -126.5630 -9.9598 2.1836 7.1749

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