GENERAL INFO

Title: 000228522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8Cl2O2
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: -1531.69974148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3828 -2.7954 1.4297 3.1631

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2242 -96.0538 -114.4985 0.8026 -5.3396 0.5955

JOB |

Energies

Energy Value Units
SCF Done: -1531.69976542 Eh
Zero-point correction 0.165577 Eh
Thermal correction to Energy 0.180114 Eh
Thermal correction to Enthalpy 0.181058 Eh
Thermal correction to Gibbs Free Energy 0.122502 Eh
Sum of electronic and zero-point Energies -1531.534188 Eh
Sum of electronic and thermal Energies -1531.519651 Eh
Sum of electronic and thermal Enthalpies -1531.518707 Eh
Sum of electronic and thermal Free Energies -1531.577263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5862 2.6871 -1.5630 3.1634

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8925 -94.3635 -114.7569 -0.5829 4.8715 -0.5732

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