GENERAL INFO

Title: 000063496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 Br 1 N 2 O 3
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: -1195.58847845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6949 -3.4003 0.9861 3.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2564 -162.3220 -169.4200 31.8690 -3.6397 -0.0358

JOB |

Energies

Energy Value Units
SCF Done: -1195.58848171 Eh
Zero-point correction 0.337225 Eh
Thermal correction to Energy 0.361498 Eh
Thermal correction to Enthalpy 0.362442 Eh
Thermal correction to Gibbs Free Energy 0.277698 Eh
Sum of electronic and zero-point Energies -1195.251257 Eh
Sum of electronic and thermal Energies -1195.226984 Eh
Sum of electronic and thermal Enthalpies -1195.226040 Eh
Sum of electronic and thermal Free Energies -1195.310784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1806 3.5136 -0.8012 3.6083

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1413 -155.1965 -169.4396 -31.2107 1.0204 -1.6237

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