GENERAL INFO

Title: 000002816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -1834.90883852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7110 1.1763 0.6063 1.5023

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3002 -154.2893 -131.6418 13.5961 -8.8471 11.6054

JOB |

Energies

Energy Value Units
SCF Done: -1834.90877164 Eh
Zero-point correction 0.274628 Eh
Thermal correction to Energy 0.293958 Eh
Thermal correction to Enthalpy 0.294902 Eh
Thermal correction to Gibbs Free Energy 0.226157 Eh
Sum of electronic and zero-point Energies -1834.634144 Eh
Sum of electronic and thermal Energies -1834.614814 Eh
Sum of electronic and thermal Enthalpies -1834.613870 Eh
Sum of electronic and thermal Free Energies -1834.682615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8103 -1.0779 0.6615 1.5020

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7382 -151.2154 -130.4996 14.0745 9.0922 -9.6143

Report data Creative Commons License
This HTML file Creative Commons License