GENERAL INFO

Title: 000113833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 Cl 3 F 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: -1734.63932075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2272 -0.2906 0.6618 0.7577

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1157 -72.1285 -69.7337 4.1698 -3.9658 -1.2997

JOB |

Energies

Energy Value Units
SCF Done: -1734.63928837 Eh
Zero-point correction 0.086861 Eh
Thermal correction to Energy 0.097330 Eh
Thermal correction to Enthalpy 0.098274 Eh
Thermal correction to Gibbs Free Energy 0.049319 Eh
Sum of electronic and zero-point Energies -1734.552427 Eh
Sum of electronic and thermal Energies -1734.541958 Eh
Sum of electronic and thermal Enthalpies -1734.541014 Eh
Sum of electronic and thermal Free Energies -1734.589969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3020 -0.1482 -0.6789 0.7577

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2714 -71.6336 -68.9776 0.0103 -3.0338 1.8766

Report data Creative Commons License
This HTML file Creative Commons License