GENERAL INFO

Title: 000032779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 Cl 6 O 3
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: -3369.38597401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3082 2.3822 -1.7520 2.9731

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7365 -145.5536 -153.1165 -4.4189 1.3631 -6.0555

JOB |

Energies

Energy Value Units
SCF Done: -3369.38596964 Eh
Zero-point correction 0.141782 Eh
Thermal correction to Energy 0.161879 Eh
Thermal correction to Enthalpy 0.162823 Eh
Thermal correction to Gibbs Free Energy 0.087412 Eh
Sum of electronic and zero-point Energies -3369.244187 Eh
Sum of electronic and thermal Energies -3369.224091 Eh
Sum of electronic and thermal Enthalpies -3369.223147 Eh
Sum of electronic and thermal Free Energies -3369.298558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2161 -0.1280 2.9625 2.9731

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0151 -156.1260 -141.3415 1.7790 -2.9909 -2.3102

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