GENERAL INFO

Title: 000006737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 2 O 1
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: -1263.84867668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6906 -1.0713 0.3357 4.8230

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9366 -67.0222 -72.5662 3.4970 0.1496 -0.6109

JOB |

Energies

Energy Value Units
SCF Done: -1263.84870330 Eh
Zero-point correction 0.088035 Eh
Thermal correction to Energy 0.097082 Eh
Thermal correction to Enthalpy 0.098026 Eh
Thermal correction to Gibbs Free Energy 0.052582 Eh
Sum of electronic and zero-point Energies -1263.760669 Eh
Sum of electronic and thermal Energies -1263.751621 Eh
Sum of electronic and thermal Enthalpies -1263.750677 Eh
Sum of electronic and thermal Free Energies -1263.796121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0034 4.3871 0.0054 4.8229

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1357 -67.4140 -72.5896 4.2866 0.0001 -0.0101

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