GENERAL INFO

Title: 000063635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 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: -1179.29870777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8752 0.4314 2.2496 3.6761

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2272 -174.7781 -171.0228 -13.1931 0.0031 3.5261

JOB |

Energies

Energy Value Units
SCF Done: -1179.29872653 Eh
Zero-point correction 0.418888 Eh
Thermal correction to Energy 0.444161 Eh
Thermal correction to Enthalpy 0.445105 Eh
Thermal correction to Gibbs Free Energy 0.359392 Eh
Sum of electronic and zero-point Energies -1178.879838 Eh
Sum of electronic and thermal Energies -1178.854566 Eh
Sum of electronic and thermal Enthalpies -1178.853622 Eh
Sum of electronic and thermal Free Energies -1178.939335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2480 1.9275 2.1794 3.6768

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2458 -168.4197 -171.3022 6.6602 -4.7566 -2.7706

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