GENERAL INFO

Title: 000041507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Cl 2 O 2
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: -1380.61902777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7897 1.8499 0.2081 3.3538

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7887 -80.5575 -86.0998 2.9004 -1.1004 -1.0086

JOB |

Energies

Energy Value Units
SCF Done: -1380.61900806 Eh
Zero-point correction 0.162720 Eh
Thermal correction to Energy 0.176237 Eh
Thermal correction to Enthalpy 0.177182 Eh
Thermal correction to Gibbs Free Energy 0.121191 Eh
Sum of electronic and zero-point Energies -1380.456288 Eh
Sum of electronic and thermal Energies -1380.442771 Eh
Sum of electronic and thermal Enthalpies -1380.441827 Eh
Sum of electronic and thermal Free Energies -1380.497817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9386 1.6045 -0.2018 3.3542

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5688 -80.7501 -85.1727 -0.3571 -0.5336 2.6604

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