GENERAL INFO

Title: 000233963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Cl2O2
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: -1417.50353315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1192 -0.8580 -1.1283 2.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8297 -86.0101 -90.0613 -0.7067 2.2695 -0.1778

JOB |

Energies

Energy Value Units
SCF Done: -1417.50355413 Eh
Zero-point correction 0.150830 Eh
Thermal correction to Energy 0.162424 Eh
Thermal correction to Enthalpy 0.163368 Eh
Thermal correction to Gibbs Free Energy 0.111727 Eh
Sum of electronic and zero-point Energies -1417.352724 Eh
Sum of electronic and thermal Energies -1417.341130 Eh
Sum of electronic and thermal Enthalpies -1417.340186 Eh
Sum of electronic and thermal Free Energies -1417.391827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9848 1.3709 0.8248 2.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2909 -85.9689 -89.6295 1.2988 -2.3831 -0.8190

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