GENERAL INFO

Title: 000040811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27802
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: -2449.21404422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5847 2.2303 0.0000 2.7360

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2111 -125.1864 -131.9811 4.0570 0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2449.21405221 Eh
Zero-point correction 0.125116 Eh
Thermal correction to Energy 0.140467 Eh
Thermal correction to Enthalpy 0.141411 Eh
Thermal correction to Gibbs Free Energy 0.080844 Eh
Sum of electronic and zero-point Energies -2449.088936 Eh
Sum of electronic and thermal Energies -2449.073585 Eh
Sum of electronic and thermal Enthalpies -2449.072641 Eh
Sum of electronic and thermal Free Energies -2449.133208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5226 -2.2731 0.0000 2.7359

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4059 -123.8948 -131.9809 -4.8150 -0.0003 -0.0002

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