GENERAL INFO

Title: 000190683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 2 N 2 O 3
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: -1870.81837881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4090 0.9635 -2.5986 3.1091

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6737 -119.8807 -152.4477 -1.2934 -0.2465 6.5227

JOB |

Energies

Energy Value Units
SCF Done: -1870.81841616 Eh
Zero-point correction 0.248424 Eh
Thermal correction to Energy 0.269239 Eh
Thermal correction to Enthalpy 0.270183 Eh
Thermal correction to Gibbs Free Energy 0.195267 Eh
Sum of electronic and zero-point Energies -1870.569992 Eh
Sum of electronic and thermal Energies -1870.549178 Eh
Sum of electronic and thermal Enthalpies -1870.548233 Eh
Sum of electronic and thermal Free Energies -1870.623149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5190 -1.5389 2.6519 3.1096

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4239 -120.9721 -148.7738 2.5094 -6.9923 9.0840

Report data Creative Commons License
This HTML file Creative Commons License