GENERAL INFO

Title: 000044841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -2301.80509374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6120 -0.0104 1.8636 1.9615

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5422 -106.9369 -114.5781 -0.1803 10.4413 0.1238

JOB |

Energies

Energy Value Units
SCF Done: -2301.80511400 Eh
Zero-point correction 0.188556 Eh
Thermal correction to Energy 0.205148 Eh
Thermal correction to Enthalpy 0.206093 Eh
Thermal correction to Gibbs Free Energy 0.142600 Eh
Sum of electronic and zero-point Energies -2301.616558 Eh
Sum of electronic and thermal Energies -2301.599965 Eh
Sum of electronic and thermal Enthalpies -2301.599021 Eh
Sum of electronic and thermal Free Energies -2301.662514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6705 -0.0062 -1.8434 1.9615

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6609 -106.9342 -114.0733 -0.0107 10.8991 0.0165

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