GENERAL INFO

Title: 000282488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17BrN2O
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: -816.981895986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1780 -2.7998 2.3777 4.8572

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9021 -131.5381 -130.4622 3.1353 -7.6031 -2.5984

JOB |

Energies

Energy Value Units
SCF Done: -816.981872496 Eh
Zero-point correction 0.298407 Eh
Thermal correction to Energy 0.315709 Eh
Thermal correction to Enthalpy 0.316654 Eh
Thermal correction to Gibbs Free Energy 0.251090 Eh
Sum of electronic and zero-point Energies -816.683466 Eh
Sum of electronic and thermal Energies -816.666163 Eh
Sum of electronic and thermal Enthalpies -816.665219 Eh
Sum of electronic and thermal Free Energies -816.730782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4577 -1.9439 2.8029 4.8571

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2230 -133.3897 -129.2876 -5.0049 -6.9398 -0.4291

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