GENERAL INFO

Title: 000032852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 Cl 6
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: -2914.46235171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.0014 0.0001 0.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6436 -101.9871 -98.7695 -1.7323 4.4864 0.0077

JOB |

Energies

Energy Value Units
SCF Done: -2914.46232114 Eh
Zero-point correction 0.075158 Eh
Thermal correction to Energy 0.087223 Eh
Thermal correction to Enthalpy 0.088168 Eh
Thermal correction to Gibbs Free Energy 0.033827 Eh
Sum of electronic and zero-point Energies -2914.387163 Eh
Sum of electronic and thermal Energies -2914.375098 Eh
Sum of electronic and thermal Enthalpies -2914.374154 Eh
Sum of electronic and thermal Free Energies -2914.428494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 0.0014 0.0000 0.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9362 -101.9208 -98.5416 1.3042 4.2523 -0.0676

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