GENERAL INFO

Title: 000004177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 Cl 2 N 2 O 2
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: -1874.16479753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0708 1.2437 -0.0208 1.6413

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8204 -145.2703 -152.5208 6.6639 16.1435 -14.6637

JOB |

Energies

Energy Value Units
SCF Done: -1874.16473321 Eh
Zero-point correction 0.302081 Eh
Thermal correction to Energy 0.322927 Eh
Thermal correction to Enthalpy 0.323871 Eh
Thermal correction to Gibbs Free Energy 0.252100 Eh
Sum of electronic and zero-point Energies -1873.862652 Eh
Sum of electronic and thermal Energies -1873.841806 Eh
Sum of electronic and thermal Enthalpies -1873.840862 Eh
Sum of electronic and thermal Free Energies -1873.912633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2213 -1.0563 0.2977 1.6420

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9549 -148.0874 -145.7444 -8.5142 -16.0687 -12.2919

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