GENERAL INFO

Title: 000005787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -1339.02604808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5583 2.5286 0.0469 2.5899

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2346 -72.8612 -77.9514 7.8124 0.2528 0.5181

JOB |

Energies

Energy Value Units
SCF Done: -1339.02606413 Eh
Zero-point correction 0.092875 Eh
Thermal correction to Energy 0.102771 Eh
Thermal correction to Enthalpy 0.103715 Eh
Thermal correction to Gibbs Free Energy 0.055653 Eh
Sum of electronic and zero-point Energies -1338.933189 Eh
Sum of electronic and thermal Energies -1338.923294 Eh
Sum of electronic and thermal Enthalpies -1338.922349 Eh
Sum of electronic and thermal Free Energies -1338.970412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7467 -2.4797 -0.0070 2.5897

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7264 -70.3364 -77.9781 -7.7750 -0.0461 -0.0307

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