GENERAL INFO

Title: 000005817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2488
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: -1339.03106625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4274 -2.6284 0.0001 2.9910

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8921 -75.5465 -77.9297 -4.0751 -0.0003 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1339.03107808 Eh
Zero-point correction 0.093166 Eh
Thermal correction to Energy 0.102994 Eh
Thermal correction to Enthalpy 0.103938 Eh
Thermal correction to Gibbs Free Energy 0.056580 Eh
Sum of electronic and zero-point Energies -1338.937912 Eh
Sum of electronic and thermal Energies -1338.928085 Eh
Sum of electronic and thermal Enthalpies -1338.927140 Eh
Sum of electronic and thermal Free Energies -1338.974498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5587 -2.5529 0.0001 2.9912

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8380 -75.4620 -77.9302 -5.5169 -0.0003 0.0003

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