GENERAL INFO

Title: 000229481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16Cl2O2
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: -1574.50670898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6817 -1.1529 2.2814 2.6455

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8020 -118.6713 -109.6255 -1.8945 -2.5241 4.9569

JOB |

Energies

Energy Value Units
SCF Done: -1574.50675324 Eh
Zero-point correction 0.261889 Eh
Thermal correction to Energy 0.278843 Eh
Thermal correction to Enthalpy 0.279787 Eh
Thermal correction to Gibbs Free Energy 0.215983 Eh
Sum of electronic and zero-point Energies -1574.244865 Eh
Sum of electronic and thermal Energies -1574.227910 Eh
Sum of electronic and thermal Enthalpies -1574.226966 Eh
Sum of electronic and thermal Free Energies -1574.290770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9546 -0.6019 -2.3927 2.6455

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5625 -115.3371 -111.5817 3.9059 -0.9620 -5.5977

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