GENERAL INFO

Title: 000063592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 Br 2 N 3 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: -1113.54820863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1756 1.2839 1.6168 3.7877

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6470 -186.2022 -169.3429 -14.4080 -4.5339 2.0538

JOB |

Energies

Energy Value Units
SCF Done: -1113.54821325 Eh
Zero-point correction 0.350191 Eh
Thermal correction to Energy 0.375098 Eh
Thermal correction to Enthalpy 0.376042 Eh
Thermal correction to Gibbs Free Energy 0.290481 Eh
Sum of electronic and zero-point Energies -1113.198022 Eh
Sum of electronic and thermal Energies -1113.173115 Eh
Sum of electronic and thermal Enthalpies -1113.172171 Eh
Sum of electronic and thermal Free Energies -1113.257733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0668 -1.2457 1.8421 3.7882

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5319 -183.7829 -169.0034 -16.4870 8.0344 -0.9479

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