GENERAL INFO

Title: 000232595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139006
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: -1343.56859865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8274 0.1365 1.2837 3.1082

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7078 -89.6669 -80.5281 5.2219 0.3910 4.0712

JOB |

Energies

Energy Value Units
SCF Done: -1343.56860975 Eh
Zero-point correction 0.167722 Eh
Thermal correction to Energy 0.179611 Eh
Thermal correction to Enthalpy 0.180555 Eh
Thermal correction to Gibbs Free Energy 0.127744 Eh
Sum of electronic and zero-point Energies -1343.400887 Eh
Sum of electronic and thermal Energies -1343.388999 Eh
Sum of electronic and thermal Enthalpies -1343.388055 Eh
Sum of electronic and thermal Free Energies -1343.440865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7459 -0.4814 -1.3747 3.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5678 -90.3802 -79.2464 -5.6649 1.8234 -0.1557

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