GENERAL INFO

Title: 000092494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -1340.18080632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5539 1.5698 1.9600 2.9530

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7909 -77.9450 -79.4596 -7.1817 4.9535 0.4223

JOB |

Energies

Energy Value Units
SCF Done: -1340.18082767 Eh
Zero-point correction 0.113664 Eh
Thermal correction to Energy 0.124883 Eh
Thermal correction to Enthalpy 0.125828 Eh
Thermal correction to Gibbs Free Energy 0.075808 Eh
Sum of electronic and zero-point Energies -1340.067163 Eh
Sum of electronic and thermal Energies -1340.055944 Eh
Sum of electronic and thermal Enthalpies -1340.055000 Eh
Sum of electronic and thermal Free Energies -1340.105019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7649 1.2912 1.9847 2.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8814 -80.1266 -79.5948 -5.3079 4.2206 1.2018

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