GENERAL INFO

Title: 000183886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Cl 4 O 2
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: -2489.63627587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4940 -1.1386 0.8087 3.7628

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2160 -139.6751 -130.5745 -0.9280 -0.7697 -6.1662

JOB |

Energies

Energy Value Units
SCF Done: -2489.63623213 Eh
Zero-point correction 0.173960 Eh
Thermal correction to Energy 0.192462 Eh
Thermal correction to Enthalpy 0.193407 Eh
Thermal correction to Gibbs Free Energy 0.123873 Eh
Sum of electronic and zero-point Energies -2489.462272 Eh
Sum of electronic and thermal Energies -2489.443770 Eh
Sum of electronic and thermal Enthalpies -2489.442825 Eh
Sum of electronic and thermal Free Energies -2489.512359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4895 1.2926 -0.5608 3.7632

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9933 -140.1245 -129.5251 3.2574 0.4725 -5.1936

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