GENERAL INFO

Title: 000044101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28952
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: -2374.09477813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6030 3.5515 0.0003 4.4032

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8037 -120.5450 -126.6552 7.6742 0.0009 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -2374.09475483 Eh
Zero-point correction 0.122488 Eh
Thermal correction to Energy 0.136613 Eh
Thermal correction to Enthalpy 0.137557 Eh
Thermal correction to Gibbs Free Energy 0.080053 Eh
Sum of electronic and zero-point Energies -2373.972267 Eh
Sum of electronic and thermal Energies -2373.958142 Eh
Sum of electronic and thermal Enthalpies -2373.957198 Eh
Sum of electronic and thermal Free Energies -2374.014702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2441 -3.7886 0.0003 4.4033

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4809 -116.8005 -126.6551 9.4980 -0.0009 -0.0007

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