GENERAL INFO

Title: 000186674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Cl 2 O 1
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: -1456.54706973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2177 -1.8239 -0.4972 1.9029

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2705 -95.6190 -104.8522 10.0514 2.1121 0.1803

JOB |

Energies

Energy Value Units
SCF Done: -1456.54707084 Eh
Zero-point correction 0.162601 Eh
Thermal correction to Energy 0.175441 Eh
Thermal correction to Enthalpy 0.176385 Eh
Thermal correction to Gibbs Free Energy 0.122002 Eh
Sum of electronic and zero-point Energies -1456.384470 Eh
Sum of electronic and thermal Energies -1456.371630 Eh
Sum of electronic and thermal Enthalpies -1456.370686 Eh
Sum of electronic and thermal Free Energies -1456.425068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2486 1.8205 0.4956 1.9030

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5649 -94.1832 -104.6736 -9.8901 -2.3157 0.8061

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