GENERAL INFO

Title: 000180526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109445
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: -1380.61885788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3142 1.8822 2.1016 3.1123

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4896 -82.8908 -87.6825 -4.4782 0.4362 -0.0496

JOB |

Energies

Energy Value Units
SCF Done: -1380.61880537 Eh
Zero-point correction 0.162460 Eh
Thermal correction to Energy 0.176124 Eh
Thermal correction to Enthalpy 0.177069 Eh
Thermal correction to Gibbs Free Energy 0.120363 Eh
Sum of electronic and zero-point Energies -1380.456345 Eh
Sum of electronic and thermal Energies -1380.442681 Eh
Sum of electronic and thermal Enthalpies -1380.441737 Eh
Sum of electronic and thermal Free Energies -1380.498442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9048 2.2963 -0.8867 3.1125

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3406 -81.7931 -85.5607 -0.0189 2.2981 2.9723

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