GENERAL INFO

Title: 000282729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10Cl2O2
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: -1304.56506733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6470 -0.8237 -1.6163 1.9260

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8377 -71.9548 -77.3031 12.8822 -7.4655 -3.8029

JOB |

Energies

Energy Value Units
SCF Done: -1304.56505019 Eh
Zero-point correction 0.153807 Eh
Thermal correction to Energy 0.165813 Eh
Thermal correction to Enthalpy 0.166758 Eh
Thermal correction to Gibbs Free Energy 0.112905 Eh
Sum of electronic and zero-point Energies -1304.411243 Eh
Sum of electronic and thermal Energies -1304.399237 Eh
Sum of electronic and thermal Enthalpies -1304.398293 Eh
Sum of electronic and thermal Free Energies -1304.452145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5324 0.1302 -1.8467 1.9263

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0363 -65.8479 -79.6256 13.4487 -0.3594 -0.8225

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