GENERAL INFO

Title: 000103437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1196.45717347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9105 2.2695 1.5450 2.8925

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4282 -79.2489 -81.0318 -4.7348 -3.0672 8.2916

JOB |

Energies

Energy Value Units
SCF Done: -1196.45712880 Eh
Zero-point correction 0.117082 Eh
Thermal correction to Energy 0.129712 Eh
Thermal correction to Enthalpy 0.130657 Eh
Thermal correction to Gibbs Free Energy 0.076548 Eh
Sum of electronic and zero-point Energies -1196.340047 Eh
Sum of electronic and thermal Energies -1196.327416 Eh
Sum of electronic and thermal Enthalpies -1196.326472 Eh
Sum of electronic and thermal Free Energies -1196.380581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7384 2.7819 -0.2879 2.8926

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0119 -72.0702 -88.6285 -7.5366 1.2731 1.6858

Report data Creative Commons License
This HTML file Creative Commons License