GENERAL INFO

Title: 000237496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12ClNO2
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: -1433.25368665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7525 -3.0811 -0.6639 3.2404

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4326 -158.5518 -137.0673 -13.0430 -5.2115 -0.2033

JOB |

Energies

Energy Value Units
SCF Done: -1433.25357871 Eh
Zero-point correction 0.262876 Eh
Thermal correction to Energy 0.281456 Eh
Thermal correction to Enthalpy 0.282401 Eh
Thermal correction to Gibbs Free Energy 0.214793 Eh
Sum of electronic and zero-point Energies -1432.990703 Eh
Sum of electronic and thermal Energies -1432.972122 Eh
Sum of electronic and thermal Enthalpies -1432.971178 Eh
Sum of electronic and thermal Free Energies -1433.038785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5987 -2.8196 1.4807 3.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0955 -150.3694 -145.9265 -10.8827 3.8873 10.6851

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