GENERAL INFO

Title: 000013640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Br 1 N 2 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: -468.392764850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6578 3.0176 -0.0004 3.0884

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1378 -65.0430 -75.7003 -8.1030 0.0017 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -468.392727731 Eh
Zero-point correction 0.128841 Eh
Thermal correction to Energy 0.139299 Eh
Thermal correction to Enthalpy 0.140243 Eh
Thermal correction to Gibbs Free Energy 0.090891 Eh
Sum of electronic and zero-point Energies -468.263887 Eh
Sum of electronic and thermal Energies -468.253429 Eh
Sum of electronic and thermal Enthalpies -468.252485 Eh
Sum of electronic and thermal Free Energies -468.301836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4881 3.0496 0.0004 3.0884

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2072 -66.0975 -75.7006 12.6871 0.0020 -0.0025

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