GENERAL INFO

Title: 000054901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 Cl 1 F 3 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1797.93787098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6896 3.0820 1.4456 5.7949

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8741 -169.3468 -177.4034 7.8479 14.1947 3.7760

JOB |

Energies

Energy Value Units
SCF Done: -1797.93784547 Eh
Zero-point correction 0.389314 Eh
Thermal correction to Energy 0.417131 Eh
Thermal correction to Enthalpy 0.418075 Eh
Thermal correction to Gibbs Free Energy 0.327854 Eh
Sum of electronic and zero-point Energies -1797.548532 Eh
Sum of electronic and thermal Energies -1797.520714 Eh
Sum of electronic and thermal Enthalpies -1797.519770 Eh
Sum of electronic and thermal Free Energies -1797.609991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8906 2.6601 1.6104 5.7955

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4153 -168.8327 -175.0420 -12.4214 2.9979 6.5227

Report data Creative Commons License
This HTML file Creative Commons License