GENERAL INFO

Title: 000207066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121796
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: -2024.29326635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5034 5.3282 -0.0440 6.3769

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.5382 -148.8562 -176.9858 24.8713 1.2959 -4.3789

JOB |

Energies

Energy Value Units
SCF Done: -2024.29327016 Eh
Zero-point correction 0.295127 Eh
Thermal correction to Energy 0.318742 Eh
Thermal correction to Enthalpy 0.319686 Eh
Thermal correction to Gibbs Free Energy 0.237893 Eh
Sum of electronic and zero-point Energies -2023.998144 Eh
Sum of electronic and thermal Energies -2023.974529 Eh
Sum of electronic and thermal Enthalpies -2023.973584 Eh
Sum of electronic and thermal Free Energies -2024.055377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3681 5.3753 0.6523 6.3768

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.6567 -144.8399 -177.0633 25.4737 -0.1282 0.6413

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