GENERAL INFO

Title: 000095859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 1 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: -1257.86596384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3142 -0.2882 0.0032 2.3321

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3771 -113.3629 -120.6423 4.1373 -0.0034 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1257.86594823 Eh
Zero-point correction 0.201300 Eh
Thermal correction to Energy 0.215954 Eh
Thermal correction to Enthalpy 0.216899 Eh
Thermal correction to Gibbs Free Energy 0.159942 Eh
Sum of electronic and zero-point Energies -1257.664648 Eh
Sum of electronic and thermal Energies -1257.649994 Eh
Sum of electronic and thermal Enthalpies -1257.649050 Eh
Sum of electronic and thermal Free Energies -1257.706006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3239 -0.1968 0.0028 2.3323

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4725 -113.6525 -120.6420 3.2437 0.0015 0.0037

Report data Creative Commons License
This HTML file Creative Commons License