GENERAL INFO

Title: 000119110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 8
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: -4066.30057930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9371 0.7642 1.0537 3.2126

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4558 -164.5061 -162.8211 -1.7575 3.6393 -0.4701

JOB |

Energies

Energy Value Units
SCF Done: -4066.30056613 Eh
Zero-point correction 0.181793 Eh
Thermal correction to Energy 0.201290 Eh
Thermal correction to Enthalpy 0.202235 Eh
Thermal correction to Gibbs Free Energy 0.132842 Eh
Sum of electronic and zero-point Energies -4066.118773 Eh
Sum of electronic and thermal Energies -4066.099276 Eh
Sum of electronic and thermal Enthalpies -4066.098331 Eh
Sum of electronic and thermal Free Energies -4066.167724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9343 0.8020 -1.0292 3.2114

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1080 -164.4686 -162.7261 1.1643 3.5965 0.3811

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