GENERAL INFO

Title: 000072517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1304.31272757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2384 0.3685 0.8618 2.4267

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0397 -77.2829 -81.5730 -11.1785 -0.3309 -0.5690

JOB |

Energies

Energy Value Units
SCF Done: -1304.31276045 Eh
Zero-point correction 0.138462 Eh
Thermal correction to Energy 0.149525 Eh
Thermal correction to Enthalpy 0.150469 Eh
Thermal correction to Gibbs Free Energy 0.101100 Eh
Sum of electronic and zero-point Energies -1304.174299 Eh
Sum of electronic and thermal Energies -1304.163236 Eh
Sum of electronic and thermal Enthalpies -1304.162292 Eh
Sum of electronic and thermal Free Energies -1304.211661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2549 0.4230 0.7907 2.4267

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0039 -69.0857 -81.5338 -10.5726 0.2534 0.4277

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