GENERAL INFO

Title: 000138486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -568.044391657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6437 3.9787 0.0000 4.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3567 -82.5527 -87.6381 2.3742 -0.0015 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -568.044398487 Eh
Zero-point correction 0.194734 Eh
Thermal correction to Energy 0.208994 Eh
Thermal correction to Enthalpy 0.209938 Eh
Thermal correction to Gibbs Free Energy 0.151525 Eh
Sum of electronic and zero-point Energies -567.849664 Eh
Sum of electronic and thermal Energies -567.835405 Eh
Sum of electronic and thermal Enthalpies -567.834461 Eh
Sum of electronic and thermal Free Energies -567.892874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8466 3.8885 0.0000 4.3046

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0632 -82.6259 -87.6386 5.5510 -0.0019 0.0027

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