GENERAL INFO

Title: 000055136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 4 O 1
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: -2374.10333847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8835 -1.4582 -0.0003 1.7050

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7049 -125.0815 -126.6265 -7.2908 -0.0012 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -2374.10330844 Eh
Zero-point correction 0.122340 Eh
Thermal correction to Energy 0.136486 Eh
Thermal correction to Enthalpy 0.137431 Eh
Thermal correction to Gibbs Free Energy 0.079836 Eh
Sum of electronic and zero-point Energies -2373.980969 Eh
Sum of electronic and thermal Energies -2373.966822 Eh
Sum of electronic and thermal Enthalpies -2373.965878 Eh
Sum of electronic and thermal Free Energies -2374.023473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7124 -1.5495 0.0003 1.7055

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3657 -122.6402 -126.6275 7.5575 -0.0011 -0.0006

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