GENERAL INFO

Title: 000280453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20Cl2N2O4
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: -2064.94230625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8229 0.8249 -0.2727 2.0193

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4783 -166.6642 -169.0869 -15.4826 8.4260 -17.2583

JOB |

Energies

Energy Value Units
SCF Done: -2064.94225713 Eh
Zero-point correction 0.359854 Eh
Thermal correction to Energy 0.385844 Eh
Thermal correction to Enthalpy 0.386788 Eh
Thermal correction to Gibbs Free Energy 0.299556 Eh
Sum of electronic and zero-point Energies -2064.582403 Eh
Sum of electronic and thermal Energies -2064.556413 Eh
Sum of electronic and thermal Enthalpies -2064.555469 Eh
Sum of electronic and thermal Free Energies -2064.642701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8084 -0.8723 -0.2162 2.0194

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6181 -163.4296 -171.5131 -15.3916 -6.8127 17.0610

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