GENERAL INFO

Title: 000036934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 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: -2449.21491938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0209 2.3547 0.0001 2.5664

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9294 -123.6075 -131.9659 7.2295 0.0006 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2449.21490657 Eh
Zero-point correction 0.125070 Eh
Thermal correction to Energy 0.140423 Eh
Thermal correction to Enthalpy 0.141367 Eh
Thermal correction to Gibbs Free Energy 0.080635 Eh
Sum of electronic and zero-point Energies -2449.089837 Eh
Sum of electronic and thermal Energies -2449.074484 Eh
Sum of electronic and thermal Enthalpies -2449.073540 Eh
Sum of electronic and thermal Free Energies -2449.134271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9062 -2.4015 -0.0001 2.5667

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4230 -121.7955 -131.9662 -6.7897 -0.0006 0.0002

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