GENERAL INFO

Title: 000103980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 Br 1 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: -1062.77102584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4332 0.2997 0.0881 3.4474

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2145 -145.9858 -158.4426 -3.8309 1.6819 0.1036

JOB |

Energies

Energy Value Units
SCF Done: -1062.77105526 Eh
Zero-point correction 0.354991 Eh
Thermal correction to Energy 0.378117 Eh
Thermal correction to Enthalpy 0.379061 Eh
Thermal correction to Gibbs Free Energy 0.300424 Eh
Sum of electronic and zero-point Energies -1062.416064 Eh
Sum of electronic and thermal Energies -1062.392938 Eh
Sum of electronic and thermal Enthalpies -1062.391994 Eh
Sum of electronic and thermal Free Energies -1062.470631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4241 -0.3867 -0.1012 3.4474

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0325 -145.7554 -158.2987 1.3987 -2.3392 -0.9696

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