GENERAL INFO

Title: 000223535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131731
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: -1343.55105450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7720 1.3533 0.9340 1.8165

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4859 -81.6834 -81.8969 1.8012 3.9111 4.3725

JOB |

Energies

Energy Value Units
SCF Done: -1343.55101941 Eh
Zero-point correction 0.167486 Eh
Thermal correction to Energy 0.179896 Eh
Thermal correction to Enthalpy 0.180840 Eh
Thermal correction to Gibbs Free Energy 0.123957 Eh
Sum of electronic and zero-point Energies -1343.383533 Eh
Sum of electronic and thermal Energies -1343.371124 Eh
Sum of electronic and thermal Enthalpies -1343.370180 Eh
Sum of electronic and thermal Free Energies -1343.427063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9351 1.5094 0.3845 1.8167

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6943 -77.1615 -86.1281 -0.9440 -0.0177 -0.0344

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