GENERAL INFO

Title: 000084811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54656
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: -1492.65895322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0769 -2.0866 2.3558 4.4012

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7139 -91.6396 -99.0775 5.7096 -4.8793 2.1548

JOB |

Energies

Energy Value Units
SCF Done: -1492.65899194 Eh
Zero-point correction 0.151809 Eh
Thermal correction to Energy 0.165812 Eh
Thermal correction to Enthalpy 0.166756 Eh
Thermal correction to Gibbs Free Energy 0.108707 Eh
Sum of electronic and zero-point Energies -1492.507183 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 -1492.550285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9006 -2.6745 -1.9508 4.4014

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4531 -89.0600 -99.5858 -7.2541 -4.9930 -1.9919

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