GENERAL INFO

Title: 000008938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 Br 1 N 1 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: -992.607776638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4585 -1.4540 -2.2282 6.0724

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.5359 -143.2629 -142.9420 -16.7366 -5.0144 0.0867

JOB |

Energies

Energy Value Units
SCF Done: -992.607990442 Eh
Zero-point correction 0.373537 Eh
Thermal correction to Energy 0.395757 Eh
Thermal correction to Enthalpy 0.396701 Eh
Thermal correction to Gibbs Free Energy 0.318842 Eh
Sum of electronic and zero-point Energies -992.234454 Eh
Sum of electronic and thermal Energies -992.212233 Eh
Sum of electronic and thermal Enthalpies -992.211289 Eh
Sum of electronic and thermal Free Energies -992.289149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4029 1.7633 -2.1378 6.0721

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9923 -146.3996 -142.3420 -18.5467 1.7499 -0.2571

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