GENERAL INFO

Title: 000013404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10052
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: -1263.85848311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9794 0.5794 0.1334 2.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3106 -69.1216 -72.5599 -6.1313 -0.6875 -0.5139

JOB |

Energies

Energy Value Units
SCF Done: -1263.85847371 Eh
Zero-point correction 0.088235 Eh
Thermal correction to Energy 0.097207 Eh
Thermal correction to Enthalpy 0.098151 Eh
Thermal correction to Gibbs Free Energy 0.053033 Eh
Sum of electronic and zero-point Energies -1263.770238 Eh
Sum of electronic and thermal Energies -1263.761267 Eh
Sum of electronic and thermal Enthalpies -1263.760323 Eh
Sum of electronic and thermal Free Energies -1263.805440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9115 0.7841 0.0001 2.0661

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8384 -70.9249 -72.5029 -7.8562 0.0047 -0.0067

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