GENERAL INFO

Title: 000087438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 1 F 2 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: -1002.80816412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6312 0.9347 -0.2760 5.7149

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9829 -71.2527 -69.9272 0.0839 -0.1043 1.6692

JOB |

Energies

Energy Value Units
SCF Done: -1002.80817257 Eh
Zero-point correction 0.081731 Eh
Thermal correction to Energy 0.091189 Eh
Thermal correction to Enthalpy 0.092133 Eh
Thermal correction to Gibbs Free Energy 0.045792 Eh
Sum of electronic and zero-point Energies -1002.726441 Eh
Sum of electronic and thermal Energies -1002.716984 Eh
Sum of electronic and thermal Enthalpies -1002.716040 Eh
Sum of electronic and thermal Free Energies -1002.762380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4434 -1.5765 -0.7370 5.7148

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5413 -71.3402 -69.9592 -1.0645 -0.3574 -1.7424

Report data Creative Commons License
This HTML file Creative Commons License