GENERAL INFO

Title: 000119435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 2 O 3
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: -1492.65895358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0854 2.0759 2.3557 4.4021

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6735 -91.6445 -99.1041 -5.6918 -4.8752 -2.1505

JOB |

Energies

Energy Value Units
SCF Done: -1492.65899195 Eh
Zero-point correction 0.151807 Eh
Thermal correction to Energy 0.165812 Eh
Thermal correction to Enthalpy 0.166756 Eh
Thermal correction to Gibbs Free Energy 0.108698 Eh
Sum of electronic and zero-point Energies -1492.507185 Eh
Sum of electronic and thermal Energies -1492.493180 Eh
Sum of electronic and thermal Enthalpies -1492.492236 Eh
Sum of electronic and thermal Free Energies -1492.550294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9017 -2.6748 -1.9507 4.4022

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4505 -89.0597 -99.5845 7.2538 4.9893 -1.9913

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