GENERAL INFO

Title: 000279727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12Cl2O
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: -1306.65190494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4561 2.2661 0.2368 2.7040

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2482 -81.7566 -80.5616 -3.9482 -2.5929 4.6956

JOB |

Energies

Energy Value Units
SCF Done: -1306.65190232 Eh
Zero-point correction 0.184412 Eh
Thermal correction to Energy 0.195987 Eh
Thermal correction to Enthalpy 0.196931 Eh
Thermal correction to Gibbs Free Energy 0.147113 Eh
Sum of electronic and zero-point Energies -1306.467490 Eh
Sum of electronic and thermal Energies -1306.455916 Eh
Sum of electronic and thermal Enthalpies -1306.454971 Eh
Sum of electronic and thermal Free Energies -1306.504789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9786 1.7533 -0.5662 2.7036

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5445 -80.6973 -78.5489 3.3915 -2.3457 -5.0079

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