GENERAL INFO

Title: 000000064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Cl 2 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: -1302.09981100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0631 0.0645 2.4087 2.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4828 -72.5065 -75.1120 -4.0069 -0.1597 -0.1619

JOB |

Energies

Energy Value Units
SCF Done: -1302.09978905 Eh
Zero-point correction 0.107762 Eh
Thermal correction to Energy 0.118037 Eh
Thermal correction to Enthalpy 0.118981 Eh
Thermal correction to Gibbs Free Energy 0.071311 Eh
Sum of electronic and zero-point Energies -1301.992027 Eh
Sum of electronic and thermal Energies -1301.981752 Eh
Sum of electronic and thermal Enthalpies -1301.980808 Eh
Sum of electronic and thermal Free Energies -1302.028478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0049 0.0143 -2.4104 2.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8831 -72.0926 -75.1664 4.1798 -0.0314 -0.0012

Report data Creative Commons License
This HTML file Creative Commons License