GENERAL INFO

Title: 000102899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Cl 4 O 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: -2300.57320449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2378 -2.3202 1.0037 4.1078

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6249 -120.7727 -107.1264 -3.4283 1.4495 2.0746

JOB |

Energies

Energy Value Units
SCF Done: -2300.57313863 Eh
Zero-point correction 0.166479 Eh
Thermal correction to Energy 0.183704 Eh
Thermal correction to Enthalpy 0.184648 Eh
Thermal correction to Gibbs Free Energy 0.115223 Eh
Sum of electronic and zero-point Energies -2300.406659 Eh
Sum of electronic and thermal Energies -2300.389435 Eh
Sum of electronic and thermal Enthalpies -2300.388491 Eh
Sum of electronic and thermal Free Energies -2300.457915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0207 -2.5537 -1.1077 4.1076

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8517 -121.9647 -107.1204 1.2291 0.4623 -2.2381

Report data Creative Commons License
This HTML file Creative Commons License