GENERAL INFO

Title: 000249368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6Cl2NOP
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: -1622.87344686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9235 2.3832 0.5486 4.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8106 -81.7290 -91.5181 3.0900 0.9478 3.1257

JOB |

Energies

Energy Value Units
SCF Done: -1622.87343350 Eh
Zero-point correction 0.112100 Eh
Thermal correction to Energy 0.122836 Eh
Thermal correction to Enthalpy 0.123780 Eh
Thermal correction to Gibbs Free Energy 0.073767 Eh
Sum of electronic and zero-point Energies -1622.761333 Eh
Sum of electronic and thermal Energies -1622.750597 Eh
Sum of electronic and thermal Enthalpies -1622.749653 Eh
Sum of electronic and thermal Free Energies -1622.799666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6587 0.4784 -2.7860 4.6235

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7594 -92.1125 -82.2477 -0.3404 1.8409 -1.8033

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