GENERAL INFO

Title: 000232558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10Cl6O3
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: -3295.65280100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1465 3.5270 -2.0841 4.2542

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2896 -135.5160 -137.1165 -4.2777 1.2118 1.3518

JOB |

Energies

Energy Value Units
SCF Done: -3295.65283902 Eh
Zero-point correction 0.174115 Eh
Thermal correction to Energy 0.193795 Eh
Thermal correction to Enthalpy 0.194739 Eh
Thermal correction to Gibbs Free Energy 0.124094 Eh
Sum of electronic and zero-point Energies -3295.478724 Eh
Sum of electronic and thermal Energies -3295.459044 Eh
Sum of electronic and thermal Enthalpies -3295.458100 Eh
Sum of electronic and thermal Free Energies -3295.528745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9322 3.6260 -2.0212 4.2547

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6420 -131.9657 -137.1561 -2.7573 2.6473 0.3744

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