GENERAL INFO

Title: 000186007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -1456.54047442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5219 0.1599 0.7095 4.5800

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7847 -95.2753 -104.9192 6.7307 -0.9842 -0.3884

JOB |

Energies

Energy Value Units
SCF Done: -1456.54047244 Eh
Zero-point correction 0.162470 Eh
Thermal correction to Energy 0.175387 Eh
Thermal correction to Enthalpy 0.176331 Eh
Thermal correction to Gibbs Free Energy 0.121852 Eh
Sum of electronic and zero-point Energies -1456.378003 Eh
Sum of electronic and thermal Energies -1456.365086 Eh
Sum of electronic and thermal Enthalpies -1456.364141 Eh
Sum of electronic and thermal Free Energies -1456.418621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5245 0.2398 -0.6682 4.5799

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4754 -94.9234 -104.8574 -6.7282 -0.0984 -0.0602

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