GENERAL INFO

Title: 000055106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34410
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: -2374.09140870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2698 -1.6496 -0.0008 2.8059

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7151 -129.2667 -126.7131 -1.6733 -0.0090 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -2374.09136390 Eh
Zero-point correction 0.122266 Eh
Thermal correction to Energy 0.136413 Eh
Thermal correction to Enthalpy 0.137357 Eh
Thermal correction to Gibbs Free Energy 0.079271 Eh
Sum of electronic and zero-point Energies -2373.969098 Eh
Sum of electronic and thermal Energies -2373.954951 Eh
Sum of electronic and thermal Enthalpies -2373.954007 Eh
Sum of electronic and thermal Free Energies -2374.012093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0154 1.9531 0.0014 2.8065

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4217 -127.0519 -126.7118 5.7301 0.0131 0.0038

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