GENERAL INFO

Title: 000187867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118269
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: -1456.53997646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8511 -0.9327 -1.0928 2.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9431 -100.2766 -95.5582 3.6117 -9.0961 -4.9045

JOB |

Energies

Energy Value Units
SCF Done: -1456.53997604 Eh
Zero-point correction 0.162250 Eh
Thermal correction to Energy 0.175215 Eh
Thermal correction to Enthalpy 0.176159 Eh
Thermal correction to Gibbs Free Energy 0.121613 Eh
Sum of electronic and zero-point Energies -1456.377726 Eh
Sum of electronic and thermal Energies -1456.364761 Eh
Sum of electronic and thermal Enthalpies -1456.363817 Eh
Sum of electronic and thermal Free Energies -1456.418364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9221 -0.3005 1.3057 2.3430

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8440 -94.9641 -101.2989 -7.0916 -6.8320 4.1732

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