GENERAL INFO

Title: 000050505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 Br 1 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: -1027.27827269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7712 0.8950 -0.4841 2.0427

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1273 -144.0333 -151.8668 8.3290 -8.6651 4.8590

JOB |

Energies

Energy Value Units
SCF Done: -1027.27827885 Eh
Zero-point correction 0.327398 Eh
Thermal correction to Energy 0.348365 Eh
Thermal correction to Enthalpy 0.349309 Eh
Thermal correction to Gibbs Free Energy 0.274983 Eh
Sum of electronic and zero-point Energies -1026.950881 Eh
Sum of electronic and thermal Energies -1026.929914 Eh
Sum of electronic and thermal Enthalpies -1026.928970 Eh
Sum of electronic and thermal Free Energies -1027.003296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8379 0.7411 -0.4979 2.0433

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2793 -143.4641 -151.9751 9.5466 -8.9559 4.3761

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