GENERAL INFO

Title: 000040367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 Br 2 N 2 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: -909.586552416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7129 -3.0360 1.8653 4.4784

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9777 -149.9184 -149.5649 10.4460 1.5889 -0.3499

JOB |

Energies

Energy Value Units
SCF Done: -909.586484588 Eh
Zero-point correction 0.374104 Eh
Thermal correction to Energy 0.398486 Eh
Thermal correction to Enthalpy 0.399430 Eh
Thermal correction to Gibbs Free Energy 0.315646 Eh
Sum of electronic and zero-point Energies -909.212380 Eh
Sum of electronic and thermal Energies -909.187999 Eh
Sum of electronic and thermal Enthalpies -909.187055 Eh
Sum of electronic and thermal Free Energies -909.270839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3201 2.6960 -1.3255 4.4775

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3553 -144.1867 -149.7570 -2.8548 -5.3825 -0.8597

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