GENERAL INFO

Title: 000269166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13ClN2O2
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: -1412.33019852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0206 6.1206 -2.4279 6.8876

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4098 -139.0886 -142.1244 1.8161 -9.2851 -1.4137

JOB |

Energies

Energy Value Units
SCF Done: -1412.33018299 Eh
Zero-point correction 0.263849 Eh
Thermal correction to Energy 0.283621 Eh
Thermal correction to Enthalpy 0.284566 Eh
Thermal correction to Gibbs Free Energy 0.212807 Eh
Sum of electronic and zero-point Energies -1412.066334 Eh
Sum of electronic and thermal Energies -1412.046562 Eh
Sum of electronic and thermal Enthalpies -1412.045617 Eh
Sum of electronic and thermal Free Energies -1412.117376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0779 -6.4623 -1.1673 6.8878

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9664 -135.0081 -143.5362 3.2492 10.2010 0.9235

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