GENERAL INFO

Title: 000299196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20Cl6O2
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: -3683.18489356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0032 -3.7296 -0.0025 3.7296

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.1208 -212.6884 -212.6438 0.0295 -27.1908 -0.0196

JOB |

Energies

Energy Value Units
SCF Done: -3683.18487101 Eh
Zero-point correction 0.350815 Eh
Thermal correction to Energy 0.380927 Eh
Thermal correction to Enthalpy 0.381871 Eh
Thermal correction to Gibbs Free Energy 0.284072 Eh
Sum of electronic and zero-point Energies -3682.834056 Eh
Sum of electronic and thermal Energies -3682.803944 Eh
Sum of electronic and thermal Enthalpies -3682.803000 Eh
Sum of electronic and thermal Free Energies -3682.900799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.0000 -3.7294 3.7294

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.2820 -194.4797 -211.6385 23.7528 -0.0031 -0.0036

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