GENERAL INFO

Title: 000287434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8Cl2O
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: -1304.28663727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2717 -2.4040 2.4186 4.0975

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7671 -81.0256 -80.1830 5.0601 2.7662 0.3812

JOB |

Energies

Energy Value Units
SCF Done: -1304.28662222 Eh
Zero-point correction 0.137979 Eh
Thermal correction to Energy 0.148887 Eh
Thermal correction to Enthalpy 0.149832 Eh
Thermal correction to Gibbs Free Energy 0.100653 Eh
Sum of electronic and zero-point Energies -1304.148643 Eh
Sum of electronic and thermal Energies -1304.137735 Eh
Sum of electronic and thermal Enthalpies -1304.136791 Eh
Sum of electronic and thermal Free Energies -1304.185969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3567 -2.2377 -2.4954 4.0974

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2701 -79.1382 -80.6974 -1.5365 6.4775 -0.7446

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