GENERAL INFO

Title: 000182383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114918
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: -2489.65358749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3127 2.1329 3.0067 3.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6719 -128.7424 -135.4532 4.0786 2.7735 6.7148

JOB |

Energies

Energy Value Units
SCF Done: -2489.65362286 Eh
Zero-point correction 0.174045 Eh
Thermal correction to Energy 0.192344 Eh
Thermal correction to Enthalpy 0.193289 Eh
Thermal correction to Gibbs Free Energy 0.124752 Eh
Sum of electronic and zero-point Energies -2489.479578 Eh
Sum of electronic and thermal Energies -2489.461278 Eh
Sum of electronic and thermal Enthalpies -2489.460334 Eh
Sum of electronic and thermal Free Energies -2489.528871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3472 -3.5906 0.8204 3.6994

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7196 -128.6309 -134.3060 -4.1187 2.2404 -7.4809

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