GENERAL INFO

Title: 000268337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9Br2NO
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: -542.544554133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5580 1.3201 -0.5806 4.7807

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2891 -89.5666 -107.8116 2.5282 -1.4396 3.5670

JOB |

Energies

Energy Value Units
SCF Done: -542.544596320 Eh
Zero-point correction 0.168371 Eh
Thermal correction to Energy 0.181343 Eh
Thermal correction to Enthalpy 0.182287 Eh
Thermal correction to Gibbs Free Energy 0.126830 Eh
Sum of electronic and zero-point Energies -542.376226 Eh
Sum of electronic and thermal Energies -542.363254 Eh
Sum of electronic and thermal Enthalpies -542.362309 Eh
Sum of electronic and thermal Free Energies -542.417766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9024 -2.5484 -1.0637 4.7806

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6553 -100.1449 -95.2850 8.0615 -4.3021 -7.0117

Report data Creative Commons License
This HTML file Creative Commons License