GENERAL INFO

Title: 000293477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14Cl2F4O2
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: -1934.25871083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6900 -0.6979 -3.0978 5.6639

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2201 -131.8784 -135.6879 -3.9103 -3.4690 10.6966

JOB |

Energies

Energy Value Units
SCF Done: -1934.25862110 Eh
Zero-point correction 0.240515 Eh
Thermal correction to Energy 0.262058 Eh
Thermal correction to Enthalpy 0.263002 Eh
Thermal correction to Gibbs Free Energy 0.190374 Eh
Sum of electronic and zero-point Energies -1934.018106 Eh
Sum of electronic and thermal Energies -1933.996564 Eh
Sum of electronic and thermal Enthalpies -1933.995619 Eh
Sum of electronic and thermal Free Energies -1934.068247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6114 0.1905 3.2819 5.6632

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2634 -136.1245 -131.6328 3.7670 -2.6690 -10.8000

Report data Creative Commons License
This HTML file Creative Commons License