GENERAL INFO

Title: 000239863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18Cl2N2O2
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: -1951.48257099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8456 -1.3173 2.5004 3.3754

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3148 -175.2440 -172.7319 0.8776 -1.3311 6.2858

JOB |

Energies

Energy Value Units
SCF Done: -1951.48255276 Eh
Zero-point correction 0.335864 Eh
Thermal correction to Energy 0.359724 Eh
Thermal correction to Enthalpy 0.360668 Eh
Thermal correction to Gibbs Free Energy 0.277769 Eh
Sum of electronic and zero-point Energies -1951.146689 Eh
Sum of electronic and thermal Energies -1951.122829 Eh
Sum of electronic and thermal Enthalpies -1951.121885 Eh
Sum of electronic and thermal Free Energies -1951.204784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9798 -2.6246 -0.7636 3.3751

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6868 -179.1166 -167.7616 -5.4368 -0.4809 1.8353

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