GENERAL INFO

Title: 000230037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H6Cl6O4
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: -3482.53426387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2862 -0.4998 1.8238 4.6848

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6038 -162.1550 -167.1706 1.6660 2.4289 -10.0267

JOB |

Energies

Energy Value Units
SCF Done: -3482.53425088 Eh
Zero-point correction 0.148628 Eh
Thermal correction to Energy 0.171660 Eh
Thermal correction to Enthalpy 0.172604 Eh
Thermal correction to Gibbs Free Energy 0.093447 Eh
Sum of electronic and zero-point Energies -3482.385623 Eh
Sum of electronic and thermal Energies -3482.362591 Eh
Sum of electronic and thermal Enthalpies -3482.361647 Eh
Sum of electronic and thermal Free Energies -3482.440803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3161 0.3282 -1.7929 4.6852

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2102 -164.0715 -165.1032 -1.7104 -3.0387 -10.3055

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