GENERAL INFO

Title: 000257460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9Cl3O2
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: -2030.30839896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5709 1.2222 -1.1814 1.7932

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6124 -124.7808 -114.0065 -16.8319 5.8617 -2.4313

JOB |

Energies

Energy Value Units
SCF Done: -2030.30838273 Eh
Zero-point correction 0.184253 Eh
Thermal correction to Energy 0.201119 Eh
Thermal correction to Enthalpy 0.202063 Eh
Thermal correction to Gibbs Free Energy 0.136513 Eh
Sum of electronic and zero-point Energies -2030.124130 Eh
Sum of electronic and thermal Energies -2030.107264 Eh
Sum of electronic and thermal Enthalpies -2030.106320 Eh
Sum of electronic and thermal Free Energies -2030.171870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3403 -0.2923 1.7360 1.7930

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1124 -121.7056 -112.1197 7.9684 -10.8610 2.3627

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