GENERAL INFO

Title: 000267486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9ClN2O2
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: -1181.63190963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3685 -2.7553 0.0189 3.0765

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0120 -106.3538 -109.7397 -14.4387 0.0586 -0.0063

JOB |

Energies

Energy Value Units
SCF Done: -1181.63187573 Eh
Zero-point correction 0.185119 Eh
Thermal correction to Energy 0.199851 Eh
Thermal correction to Enthalpy 0.200795 Eh
Thermal correction to Gibbs Free Energy 0.140888 Eh
Sum of electronic and zero-point Energies -1181.446756 Eh
Sum of electronic and thermal Energies -1181.432025 Eh
Sum of electronic and thermal Enthalpies -1181.431080 Eh
Sum of electronic and thermal Free Energies -1181.490988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2207 2.8241 0.0054 3.0766

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1438 -105.8719 -109.7391 -16.7780 -0.0014 -0.0032

Report data Creative Commons License
This HTML file Creative Commons License