GENERAL INFO

Title: 000148851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 Br 2 N 4 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: -1131.96061334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.8878 -0.0012 0.8878

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5088 -156.1993 -184.7012 0.0353 67.9853 -0.1569

JOB |

Energies

Energy Value Units
SCF Done: -1131.96052002 Eh
Zero-point correction 0.381240 Eh
Thermal correction to Energy 0.409460 Eh
Thermal correction to Enthalpy 0.410404 Eh
Thermal correction to Gibbs Free Energy 0.314714 Eh
Sum of electronic and zero-point Energies -1131.579280 Eh
Sum of electronic and thermal Energies -1131.551060 Eh
Sum of electronic and thermal Enthalpies -1131.550116 Eh
Sum of electronic and thermal Free Energies -1131.645806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 0.0015 0.8879 0.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7852 -157.4303 -155.6137 -68.7653 0.0323 -0.0003

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