GENERAL INFO

Title: 000043426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 Br 4 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -917.077350015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.9590 -6.4649 1.1423 16.3362

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8776 -142.4814 -164.5910 21.5474 5.2907 -1.9358

JOB |

Energies

Energy Value Units
SCF Done: -917.077296383 Eh
Zero-point correction 0.336480 Eh
Thermal correction to Energy 0.362939 Eh
Thermal correction to Enthalpy 0.363883 Eh
Thermal correction to Gibbs Free Energy 0.271517 Eh
Sum of electronic and zero-point Energies -916.740816 Eh
Sum of electronic and thermal Energies -916.714357 Eh
Sum of electronic and thermal Enthalpies -916.713413 Eh
Sum of electronic and thermal Free Energies -916.805779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.1521 -8.4983 1.8467 21.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5954 -136.6893 -162.1204 38.0441 2.7524 -5.9679

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