GENERAL INFO

Title: 000220973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12Cl2O2
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: -1381.81955034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3976 1.8581 -1.1798 2.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6687 -87.3727 -89.0291 -5.1322 -0.8123 -2.0744

JOB |

Energies

Energy Value Units
SCF Done: -1381.81951504 Eh
Zero-point correction 0.186442 Eh
Thermal correction to Energy 0.200452 Eh
Thermal correction to Enthalpy 0.201396 Eh
Thermal correction to Gibbs Free Energy 0.142901 Eh
Sum of electronic and zero-point Energies -1381.633073 Eh
Sum of electronic and thermal Energies -1381.619063 Eh
Sum of electronic and thermal Enthalpies -1381.618119 Eh
Sum of electronic and thermal Free Energies -1381.676614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5438 -1.9622 -0.7523 2.6076

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3800 -84.1505 -89.6551 -4.5577 3.6682 0.2334

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