GENERAL INFO

Title: 000055107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34408
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: -2374.09563024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0216 -2.6172 0.0002 2.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1537 -119.7727 -126.7127 8.2800 -0.0006 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -2374.09567429 Eh
Zero-point correction 0.122158 Eh
Thermal correction to Energy 0.136273 Eh
Thermal correction to Enthalpy 0.137218 Eh
Thermal correction to Gibbs Free Energy 0.079234 Eh
Sum of electronic and zero-point Energies -2373.973516 Eh
Sum of electronic and thermal Energies -2373.959401 Eh
Sum of electronic and thermal Enthalpies -2373.958457 Eh
Sum of electronic and thermal Free Energies -2374.016440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1885 -2.6102 0.0002 2.6170

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4024 -116.4740 -126.7131 7.4151 -0.0006 -0.0009

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