GENERAL INFO

Title: 000269041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H16Cl2N2O3
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: -2139.59723762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8898 -0.2202 2.3706 4.5606

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8402 -180.4132 -187.9723 -8.1437 25.5413 -7.9720

JOB |

Energies

Energy Value Units
SCF Done: -2139.59718657 Eh
Zero-point correction 0.332240 Eh
Thermal correction to Energy 0.358677 Eh
Thermal correction to Enthalpy 0.359621 Eh
Thermal correction to Gibbs Free Energy 0.271494 Eh
Sum of electronic and zero-point Energies -2139.264946 Eh
Sum of electronic and thermal Energies -2139.238510 Eh
Sum of electronic and thermal Enthalpies -2139.237566 Eh
Sum of electronic and thermal Free Energies -2139.325693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8738 1.3931 -1.9607 4.5598

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5468 -175.6662 -193.2396 19.4184 -16.7231 -0.3278

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