GENERAL INFO

Title: 000228951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11Cl6NO2
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: -3466.10971004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6250 -0.0785 0.8329 1.8277

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2854 -185.7362 -164.0486 -0.1450 3.6451 -1.7473

JOB |

Energies

Energy Value Units
SCF Done: -3466.10962419 Eh
Zero-point correction 0.217083 Eh
Thermal correction to Energy 0.239927 Eh
Thermal correction to Enthalpy 0.240871 Eh
Thermal correction to Gibbs Free Energy 0.162673 Eh
Sum of electronic and zero-point Energies -3465.892541 Eh
Sum of electronic and thermal Energies -3465.869697 Eh
Sum of electronic and thermal Enthalpies -3465.868753 Eh
Sum of electronic and thermal Free Energies -3465.946951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5916 0.0034 -0.8985 1.8277

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7302 -185.8794 -163.7824 -0.0633 -2.9647 -0.0153

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