GENERAL INFO

Title: 000055104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34411
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: -2374.10216979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9987 -0.2430 0.0000 1.0279

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0822 -117.5260 -126.6773 5.0286 -0.0004 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2374.10216225 Eh
Zero-point correction 0.122369 Eh
Thermal correction to Energy 0.136458 Eh
Thermal correction to Enthalpy 0.137402 Eh
Thermal correction to Gibbs Free Energy 0.080019 Eh
Sum of electronic and zero-point Energies -2373.979793 Eh
Sum of electronic and thermal Energies -2373.965704 Eh
Sum of electronic and thermal Enthalpies -2373.964760 Eh
Sum of electronic and thermal Free Energies -2374.022143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0064 -0.2093 0.0000 1.0280

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8000 -117.1442 -126.6772 -4.2120 -0.0005 0.0000

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