GENERAL INFO

Title: 000131984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 Br 3 N 3 O 5
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: -1393.30677117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4826 0.0919 -0.1733 6.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2403 -205.1038 -213.4281 15.4405 6.5386 -5.0790

JOB |

Energies

Energy Value Units
SCF Done: -1393.30661524 Eh
Zero-point correction 0.420882 Eh
Thermal correction to Energy 0.454675 Eh
Thermal correction to Enthalpy 0.455619 Eh
Thermal correction to Gibbs Free Energy 0.349398 Eh
Sum of electronic and zero-point Energies -1392.885734 Eh
Sum of electronic and thermal Energies -1392.851940 Eh
Sum of electronic and thermal Enthalpies -1392.850996 Eh
Sum of electronic and thermal Free Energies -1392.957218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3607 -0.6822 -1.0592 6.4843

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8272 -210.4374 -209.9128 16.3285 -8.6858 4.2345

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