GENERAL INFO

Title: 000049803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32129
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: -2449.21486014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0266 1.5870 0.0001 1.5872

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5251 -128.7575 -131.9581 7.1626 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2449.21483589 Eh
Zero-point correction 0.125039 Eh
Thermal correction to Energy 0.140442 Eh
Thermal correction to Enthalpy 0.141386 Eh
Thermal correction to Gibbs Free Energy 0.080627 Eh
Sum of electronic and zero-point Energies -2449.089797 Eh
Sum of electronic and thermal Energies -2449.074394 Eh
Sum of electronic and thermal Enthalpies -2449.073450 Eh
Sum of electronic and thermal Free Energies -2449.134208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0801 1.5855 -0.0001 1.5875

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4687 -127.3458 -131.9593 -6.8498 -0.0001 0.0000

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