GENERAL INFO

Title: 000237563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13BrN2O4
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: -1154.23135511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7550 -4.7048 1.8177 5.0999

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7598 -159.7973 -169.3864 -2.4363 -6.7648 -4.9213

JOB |

Energies

Energy Value Units
SCF Done: -1154.23135751 Eh
Zero-point correction 0.281195 Eh
Thermal correction to Energy 0.303077 Eh
Thermal correction to Enthalpy 0.304021 Eh
Thermal correction to Gibbs Free Energy 0.226020 Eh
Sum of electronic and zero-point Energies -1153.950163 Eh
Sum of electronic and thermal Energies -1153.928281 Eh
Sum of electronic and thermal Enthalpies -1153.927337 Eh
Sum of electronic and thermal Free Energies -1154.005338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1164 -4.9648 -0.3312 5.0995

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5296 -152.7631 -171.4881 -1.5186 -7.2088 0.7390

Report data Creative Commons License
This HTML file Creative Commons License