GENERAL INFO

Title: 000299293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14Cl2O2
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: -1649.43773877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5089 5.1530 -0.6316 6.2662

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0710 -135.0291 -120.8095 -4.7007 1.7691 -1.6472

JOB |

Energies

Energy Value Units
SCF Done: -1649.43776125 Eh
Zero-point correction 0.253444 Eh
Thermal correction to Energy 0.270094 Eh
Thermal correction to Enthalpy 0.271038 Eh
Thermal correction to Gibbs Free Energy 0.207926 Eh
Sum of electronic and zero-point Energies -1649.184317 Eh
Sum of electronic and thermal Energies -1649.167667 Eh
Sum of electronic and thermal Enthalpies -1649.166723 Eh
Sum of electronic and thermal Free Energies -1649.229835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1540 -5.3834 0.5766 6.2659

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0096 -132.2778 -122.3998 -2.0748 -1.0713 4.7333

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