GENERAL INFO

Title: 000207052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 Cl 2 N 2 O 3
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: -2024.29471976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4026 2.1596 -0.5468 2.6325

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8102 -146.2688 -176.7198 11.4260 -3.8922 -3.3165

JOB |

Energies

Energy Value Units
SCF Done: -2024.29478492 Eh
Zero-point correction 0.295404 Eh
Thermal correction to Energy 0.318856 Eh
Thermal correction to Enthalpy 0.319800 Eh
Thermal correction to Gibbs Free Energy 0.238680 Eh
Sum of electronic and zero-point Energies -2023.999381 Eh
Sum of electronic and thermal Energies -2023.975929 Eh
Sum of electronic and thermal Enthalpies -2023.974984 Eh
Sum of electronic and thermal Free Energies -2024.056105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6821 1.9920 0.3647 2.6327

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3414 -148.5310 -177.2536 -11.3635 -0.2902 1.7731

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