GENERAL INFO

Title: 000182669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -1303.13002739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8111 1.6826 1.9731 4.6096

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2146 -73.6870 -81.0351 -0.5870 6.0084 2.2745

JOB |

Energies

Energy Value Units
SCF Done: -1303.13002868 Eh
Zero-point correction 0.116605 Eh
Thermal correction to Energy 0.126934 Eh
Thermal correction to Enthalpy 0.127878 Eh
Thermal correction to Gibbs Free Energy 0.078252 Eh
Sum of electronic and zero-point Energies -1303.013423 Eh
Sum of electronic and thermal Energies -1303.003095 Eh
Sum of electronic and thermal Enthalpies -1303.002151 Eh
Sum of electronic and thermal Free Energies -1303.051777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7149 -1.8699 -1.9877 4.6096

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4807 -72.4223 -81.9761 1.7546 -5.2612 2.0562

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