GENERAL INFO

Title: 000063596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 Br 2 N 3 O 1
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: -848.157355628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6452 -2.4704 -0.3567 4.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3212 -146.6073 -144.0056 7.2231 3.7060 -0.9797

JOB |

Energies

Energy Value Units
SCF Done: -848.157330864 Eh
Zero-point correction 0.315881 Eh
Thermal correction to Energy 0.338146 Eh
Thermal correction to Enthalpy 0.339091 Eh
Thermal correction to Gibbs Free Energy 0.261316 Eh
Sum of electronic and zero-point Energies -847.841450 Eh
Sum of electronic and thermal Energies -847.819184 Eh
Sum of electronic and thermal Enthalpies -847.818240 Eh
Sum of electronic and thermal Free Energies -847.896015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7216 2.2040 0.8998 4.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9902 -146.2200 -144.5378 -8.5768 -5.2514 -1.7531

Report data Creative Commons License
This HTML file Creative Commons License