GENERAL INFO

Title: 000142472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Br 2 N 1 O 4
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: -728.595637275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3967 0.8513 -0.0025 6.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2091 -112.6501 -109.1611 -10.9542 -0.0180 0.0179

JOB |

Energies

Energy Value Units
SCF Done: -728.595644811 Eh
Zero-point correction 0.147513 Eh
Thermal correction to Energy 0.162089 Eh
Thermal correction to Enthalpy 0.163033 Eh
Thermal correction to Gibbs Free Energy 0.103014 Eh
Sum of electronic and zero-point Energies -728.448132 Eh
Sum of electronic and thermal Energies -728.433556 Eh
Sum of electronic and thermal Enthalpies -728.432612 Eh
Sum of electronic and thermal Free Energies -728.492631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4358 -0.4651 0.0040 6.4526

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0029 -116.9053 -109.1615 8.9910 -0.0156 -0.0154

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