GENERAL INFO

Title: /Xray_Minima 34
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479992
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C19H16ClF8NS
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: -2445.65162049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5772 3.2040 0.7932 3.3508

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0130 -181.0542 -197.0348 11.6683 0.6609 0.9701

JOB |

Energies

Energy Value Units
SCF Done: -2445.65162049 Eh
Zero-point correction 0.329384 Eh
Thermal correction to Energy 0.355912 Eh
Thermal correction to Enthalpy 0.356856 Eh
Thermal correction to Gibbs Free Energy 0.266097 Eh
Sum of electronic and zero-point Energies -2445.322237 Eh
Sum of electronic and thermal Energies -2445.295709 Eh
Sum of electronic and thermal Enthalpies -2445.294764 Eh
Sum of electronic and thermal Free Energies -2445.385524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5772 3.2040 0.7933 3.3508

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0129 -181.0542 -197.0348 11.6683 0.6609 0.9701

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