GENERAL INFO

Title: 000182382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114920
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: -2489.64760860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5058 0.5362 -1.1919 1.4014

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8317 -127.4988 -139.9026 -0.9727 3.8433 0.7265

JOB |

Energies

Energy Value Units
SCF Done: -2489.64761232 Eh
Zero-point correction 0.173589 Eh
Thermal correction to Energy 0.192161 Eh
Thermal correction to Enthalpy 0.193105 Eh
Thermal correction to Gibbs Free Energy 0.122943 Eh
Sum of electronic and zero-point Energies -2489.474023 Eh
Sum of electronic and thermal Energies -2489.455452 Eh
Sum of electronic and thermal Enthalpies -2489.454507 Eh
Sum of electronic and thermal Free Energies -2489.524670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4714 0.7340 -1.0969 1.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1811 -136.0187 -131.4697 0.4058 -5.5058 5.1181

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