GENERAL INFO

Title: 000119346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 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: -2375.29603373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9286 0.1756 -0.8160 1.2486

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3967 -119.8995 -127.9026 13.0029 0.1769 1.8944

JOB |

Energies

Energy Value Units
SCF Done: -2375.29601850 Eh
Zero-point correction 0.143225 Eh
Thermal correction to Energy 0.158713 Eh
Thermal correction to Enthalpy 0.159657 Eh
Thermal correction to Gibbs Free Energy 0.098460 Eh
Sum of electronic and zero-point Energies -2375.152793 Eh
Sum of electronic and thermal Energies -2375.137306 Eh
Sum of electronic and thermal Enthalpies -2375.136361 Eh
Sum of electronic and thermal Free Energies -2375.197559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9316 0.2249 -0.8004 1.2486

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8923 -119.3563 -127.7042 12.3280 0.2169 2.3533

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