GENERAL INFO

Title: 000128309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Br 1 N 1 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: -452.404706538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8061 -1.3043 1.1886 1.9401

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5499 -73.7837 -76.1643 -2.7533 2.5840 7.1933

JOB |

Energies

Energy Value Units
SCF Done: -452.404716922 Eh
Zero-point correction 0.140465 Eh
Thermal correction to Energy 0.151359 Eh
Thermal correction to Enthalpy 0.152303 Eh
Thermal correction to Gibbs Free Energy 0.101480 Eh
Sum of electronic and zero-point Energies -452.264252 Eh
Sum of electronic and thermal Energies -452.253358 Eh
Sum of electronic and thermal Enthalpies -452.252413 Eh
Sum of electronic and thermal Free Energies -452.303237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2751 -1.8379 -0.5569 1.9400

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9123 -81.3745 -70.4768 -3.7693 -1.0081 -6.1356

Report data Creative Commons License
This HTML file Creative Commons License