GENERAL INFO

Title: 000221410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8Cl6O2
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: -3447.66822329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2639 -2.2677 -1.1680 2.8468

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7110 -173.0386 -158.1730 -3.0735 9.1913 0.0437

JOB |

Energies

Energy Value Units
SCF Done: -3447.66818163 Eh
Zero-point correction 0.182620 Eh
Thermal correction to Energy 0.205094 Eh
Thermal correction to Enthalpy 0.206038 Eh
Thermal correction to Gibbs Free Energy 0.128164 Eh
Sum of electronic and zero-point Energies -3447.485562 Eh
Sum of electronic and thermal Energies -3447.463087 Eh
Sum of electronic and thermal Enthalpies -3447.462143 Eh
Sum of electronic and thermal Free Energies -3447.540017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4264 -2.0723 1.3324 2.8468

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6088 -171.7233 -158.2362 3.6282 9.2696 1.3062

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