GENERAL INFO

Title: 000221919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130376
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: -1574.52915392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3754 -0.6141 -1.5139 2.8829

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2068 -118.3494 -110.7999 -7.7391 -2.6023 0.6952

JOB |

Energies

Energy Value Units
SCF Done: -1574.52922371 Eh
Zero-point correction 0.259925 Eh
Thermal correction to Energy 0.278500 Eh
Thermal correction to Enthalpy 0.279444 Eh
Thermal correction to Gibbs Free Energy 0.207397 Eh
Sum of electronic and zero-point Energies -1574.269299 Eh
Sum of electronic and thermal Energies -1574.250724 Eh
Sum of electronic and thermal Enthalpies -1574.249780 Eh
Sum of electronic and thermal Free Energies -1574.321827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4877 -1.4510 0.1217 2.8826

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2883 -110.1764 -117.4705 3.8448 5.8504 -2.3056

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