GENERAL INFO

Title: 000233576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14BrNO5
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: -1099.02099742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8783 1.0026 2.0204 8.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6851 -142.0264 -148.2113 11.3910 7.2633 -10.3899

JOB |

Energies

Energy Value Units
SCF Done: -1099.02098083 Eh
Zero-point correction 0.276021 Eh
Thermal correction to Energy 0.298124 Eh
Thermal correction to Enthalpy 0.299069 Eh
Thermal correction to Gibbs Free Energy 0.220749 Eh
Sum of electronic and zero-point Energies -1098.744960 Eh
Sum of electronic and thermal Energies -1098.722856 Eh
Sum of electronic and thermal Enthalpies -1098.721912 Eh
Sum of electronic and thermal Free Energies -1098.800231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4951 4.5614 2.0382 8.1943

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8453 -130.8921 -148.0332 0.8991 -14.1214 2.6331

Report data Creative Commons License
This HTML file Creative Commons License