GENERAL INFO

Title: 000257813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6Cl3O2P
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: -2179.38541434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4409 2.6083 2.0456 4.1165

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3423 -98.6682 -116.7878 -3.1168 1.9130 -1.0891

JOB |

Energies

Energy Value Units
SCF Done: -2179.38546910 Eh
Zero-point correction 0.121618 Eh
Thermal correction to Energy 0.136609 Eh
Thermal correction to Enthalpy 0.137554 Eh
Thermal correction to Gibbs Free Energy 0.076204 Eh
Sum of electronic and zero-point Energies -2179.263851 Eh
Sum of electronic and thermal Energies -2179.248860 Eh
Sum of electronic and thermal Enthalpies -2179.247915 Eh
Sum of electronic and thermal Free Energies -2179.309265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2604 2.7567 -2.0591 4.1168

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7603 -99.1260 -116.6560 6.4760 0.9291 2.9904

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