GENERAL INFO

Title: 000048889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30027
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: -2449.21418895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6483 0.0680 0.0000 1.6497

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7268 -124.8304 -131.9801 -6.7615 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2449.21417002 Eh
Zero-point correction 0.125100 Eh
Thermal correction to Energy 0.140452 Eh
Thermal correction to Enthalpy 0.141396 Eh
Thermal correction to Gibbs Free Energy 0.080835 Eh
Sum of electronic and zero-point Energies -2449.089070 Eh
Sum of electronic and thermal Energies -2449.073718 Eh
Sum of electronic and thermal Enthalpies -2449.072774 Eh
Sum of electronic and thermal Free Energies -2449.133335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6499 0.0018 0.0000 1.6499

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1039 -124.2859 -131.9801 6.0795 0.0000 -0.0001

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