GENERAL INFO

Title: 000184461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 Cl 2 N 2 O 1
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: -1796.59804385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8015 -5.5420 -1.6444 6.9188

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3023 -132.3337 -139.9295 -3.7185 -1.4509 11.7668

JOB |

Energies

Energy Value Units
SCF Done: -1796.59803282 Eh
Zero-point correction 0.250713 Eh
Thermal correction to Energy 0.270508 Eh
Thermal correction to Enthalpy 0.271452 Eh
Thermal correction to Gibbs Free Energy 0.198921 Eh
Sum of electronic and zero-point Energies -1796.347320 Eh
Sum of electronic and thermal Energies -1796.327525 Eh
Sum of electronic and thermal Enthalpies -1796.326581 Eh
Sum of electronic and thermal Free Energies -1796.399112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4287 2.3131 1.0928 6.9191

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1798 -150.4699 -141.5784 28.1984 9.1570 7.3190

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