GENERAL INFO

Title: 000059589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 Cl 1 F 3 N 1 O 1
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: -1082.33273021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4072 0.6491 -1.4792 3.7707

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4871 -73.6829 -67.2625 6.8094 -0.9263 -1.1903

JOB |

Energies

Energy Value Units
SCF Done: -1082.33270134 Eh
Zero-point correction 0.099765 Eh
Thermal correction to Energy 0.111281 Eh
Thermal correction to Enthalpy 0.112225 Eh
Thermal correction to Gibbs Free Energy 0.058986 Eh
Sum of electronic and zero-point Energies -1082.232936 Eh
Sum of electronic and thermal Energies -1082.221420 Eh
Sum of electronic and thermal Enthalpies -1082.220476 Eh
Sum of electronic and thermal Free Energies -1082.273716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4567 -0.1967 -1.4931 3.7705

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6071 -72.2415 -67.2989 7.3505 1.4946 0.8512

Report data Creative Commons License
This HTML file Creative Commons License