GENERAL INFO

Title: 000266525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20Cl2N2O3
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: -1989.75086817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6315 0.6715 -0.1688 0.9371

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9585 -158.3905 -164.2575 1.6960 -2.2171 13.7124

JOB |

Energies

Energy Value Units
SCF Done: -1989.75080637 Eh
Zero-point correction 0.354174 Eh
Thermal correction to Energy 0.380110 Eh
Thermal correction to Enthalpy 0.381054 Eh
Thermal correction to Gibbs Free Energy 0.293905 Eh
Sum of electronic and zero-point Energies -1989.396632 Eh
Sum of electronic and thermal Energies -1989.370697 Eh
Sum of electronic and thermal Enthalpies -1989.369753 Eh
Sum of electronic and thermal Free Energies -1989.456902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6262 -0.6210 -0.3182 0.9375

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7112 -151.9617 -170.8559 0.0459 2.3419 -10.3292

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