GENERAL INFO

Title: 000295181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13BrClNO2
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: -1409.17482093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7247 -0.1776 -1.2496 1.4554

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1020 -155.3752 -151.4209 -4.3863 2.0424 -6.2082

JOB |

Energies

Energy Value Units
SCF Done: -1409.17483620 Eh
Zero-point correction 0.267874 Eh
Thermal correction to Energy 0.288774 Eh
Thermal correction to Enthalpy 0.289718 Eh
Thermal correction to Gibbs Free Energy 0.213428 Eh
Sum of electronic and zero-point Energies -1408.906962 Eh
Sum of electronic and thermal Energies -1408.886063 Eh
Sum of electronic and thermal Enthalpies -1408.885118 Eh
Sum of electronic and thermal Free Energies -1408.961408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7331 -1.2475 0.1556 1.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9908 -150.4410 -155.0395 2.4050 5.4949 6.0591

Report data Creative Commons License
This HTML file Creative Commons License