GENERAL INFO

Title: 000228660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10Cl2O2
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: -1456.74624269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1574 -2.0689 -0.3761 3.7936

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5065 -95.5374 -99.0327 5.1072 2.8946 2.6174

JOB |

Energies

Energy Value Units
SCF Done: -1456.74626025 Eh
Zero-point correction 0.177322 Eh
Thermal correction to Energy 0.190665 Eh
Thermal correction to Enthalpy 0.191609 Eh
Thermal correction to Gibbs Free Energy 0.134991 Eh
Sum of electronic and zero-point Energies -1456.568938 Eh
Sum of electronic and thermal Energies -1456.555595 Eh
Sum of electronic and thermal Enthalpies -1456.554651 Eh
Sum of electronic and thermal Free Energies -1456.611269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0492 -2.2100 0.4594 3.7938

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3897 -94.5692 -98.8764 -6.3702 3.0990 -2.9070

Report data Creative Commons License
This HTML file Creative Commons License