GENERAL INFO

Title: 000067532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Br 2 N 1 O 3
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: -654.749623772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9800 0.6161 0.9581 3.1903

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3600 -99.6173 -106.4452 11.0710 6.6039 -4.6273

JOB |

Energies

Energy Value Units
SCF Done: -654.749649689 Eh
Zero-point correction 0.167700 Eh
Thermal correction to Energy 0.183470 Eh
Thermal correction to Enthalpy 0.184414 Eh
Thermal correction to Gibbs Free Energy 0.121250 Eh
Sum of electronic and zero-point Energies -654.581950 Eh
Sum of electronic and thermal Energies -654.566180 Eh
Sum of electronic and thermal Enthalpies -654.565236 Eh
Sum of electronic and thermal Free Energies -654.628400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9385 -1.0224 0.7042 3.1900

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6052 -98.1809 -105.9719 12.2134 -6.3719 5.3266

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