GENERAL INFO

Title: 000063896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 Br 1 N 3 O 1
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: -1104.15162049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7632 0.0017 -1.0039 4.8678

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3878 -163.6652 -163.4283 10.4706 5.3002 -4.4041

JOB |

Energies

Energy Value Units
SCF Done: -1104.15161703 Eh
Zero-point correction 0.412214 Eh
Thermal correction to Energy 0.437034 Eh
Thermal correction to Enthalpy 0.437978 Eh
Thermal correction to Gibbs Free Energy 0.355255 Eh
Sum of electronic and zero-point Energies -1103.739403 Eh
Sum of electronic and thermal Energies -1103.714583 Eh
Sum of electronic and thermal Enthalpies -1103.713639 Eh
Sum of electronic and thermal Free Energies -1103.796362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7664 -0.3367 0.9310 4.8681

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1365 -165.3351 -163.1750 -11.6054 3.9918 4.7126

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