GENERAL INFO

Title: 000287420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184832
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: -1343.54571983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0461 2.5559 -2.0896 3.8840

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5970 -85.0456 -86.6319 -3.3954 -3.9321 0.1864

JOB |

Energies

Energy Value Units
SCF Done: -1343.54573376 Eh
Zero-point correction 0.165328 Eh
Thermal correction to Energy 0.177905 Eh
Thermal correction to Enthalpy 0.178849 Eh
Thermal correction to Gibbs Free Energy 0.126060 Eh
Sum of electronic and zero-point Energies -1343.380406 Eh
Sum of electronic and thermal Energies -1343.367829 Eh
Sum of electronic and thermal Enthalpies -1343.366884 Eh
Sum of electronic and thermal Free Energies -1343.419673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2647 3.0420 -0.8378 3.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8305 -85.0947 -85.2686 0.5694 -5.4301 -0.2305

Report data Creative Commons License
This HTML file Creative Commons License