GENERAL INFO

Title: 000118613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Br 1 N 1 O 2
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: -527.535959033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4698 -1.4339 0.3336 2.0803

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3342 -73.8105 -85.5749 10.9574 -2.3623 -2.7007

JOB |

Energies

Energy Value Units
SCF Done: -527.535985465 Eh
Zero-point correction 0.147565 Eh
Thermal correction to Energy 0.158157 Eh
Thermal correction to Enthalpy 0.159101 Eh
Thermal correction to Gibbs Free Energy 0.108835 Eh
Sum of electronic and zero-point Energies -527.388420 Eh
Sum of electronic and thermal Energies -527.377829 Eh
Sum of electronic and thermal Enthalpies -527.376885 Eh
Sum of electronic and thermal Free Energies -527.427151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5567 2.0045 0.0059 2.0803

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2411 -61.3831 -86.1637 6.1385 -0.0103 -0.0056

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