GENERAL INFO

Title: 000051378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32340
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: -2449.21046553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9101 -1.3932 0.0001 2.3642

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9169 -130.8305 -131.9779 -12.5894 0.0006 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2449.21043468 Eh
Zero-point correction 0.125152 Eh
Thermal correction to Energy 0.140568 Eh
Thermal correction to Enthalpy 0.141513 Eh
Thermal correction to Gibbs Free Energy 0.080766 Eh
Sum of electronic and zero-point Energies -2449.085283 Eh
Sum of electronic and thermal Energies -2449.069866 Eh
Sum of electronic and thermal Enthalpies -2449.068922 Eh
Sum of electronic and thermal Free Energies -2449.129668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6145 -1.7274 0.0001 2.3644

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0612 -125.0540 -131.9772 -14.7254 0.0005 -0.0003

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