GENERAL INFO

Title: 000287422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10Cl2O
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: -1343.53514759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4821 3.0738 -0.9264 5.5133

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5677 -81.1018 -87.7422 4.8521 -2.0922 -4.6012

JOB |

Energies

Energy Value Units
SCF Done: -1343.53513543 Eh
Zero-point correction 0.165301 Eh
Thermal correction to Energy 0.177854 Eh
Thermal correction to Enthalpy 0.178798 Eh
Thermal correction to Gibbs Free Energy 0.125718 Eh
Sum of electronic and zero-point Energies -1343.369834 Eh
Sum of electronic and thermal Energies -1343.357281 Eh
Sum of electronic and thermal Enthalpies -1343.356337 Eh
Sum of electronic and thermal Free Energies -1343.409417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1164 -3.4022 -1.3703 5.5134

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5377 -85.2740 -84.9901 3.5077 2.7545 5.5114

Report data Creative Commons License
This HTML file Creative Commons License