GENERAL INFO

Title: 000156960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 4 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: -2262.30196458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3689 2.3793 -0.0726 4.9753

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4688 -97.1902 -114.7453 -2.4607 0.6416 4.8867

JOB |

Energies

Energy Value Units
SCF Done: -2262.30194516 Eh
Zero-point correction 0.147718 Eh
Thermal correction to Energy 0.162399 Eh
Thermal correction to Enthalpy 0.163343 Eh
Thermal correction to Gibbs Free Energy 0.104373 Eh
Sum of electronic and zero-point Energies -2262.154227 Eh
Sum of electronic and thermal Energies -2262.139547 Eh
Sum of electronic and thermal Enthalpies -2262.138602 Eh
Sum of electronic and thermal Free Energies -2262.197572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7723 1.3312 -0.4549 4.9753

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8786 -98.6145 -114.8220 -5.5236 1.1292 4.1868

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