GENERAL INFO

Title: 000047354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 Br 2 N 1 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: -1155.35796800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8963 2.9005 3.8595 5.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.6352 -168.7692 -188.7663 3.1993 6.8530 -7.7963

JOB |

Energies

Energy Value Units
SCF Done: -1155.35795824 Eh
Zero-point correction 0.349203 Eh
Thermal correction to Energy 0.377173 Eh
Thermal correction to Enthalpy 0.378118 Eh
Thermal correction to Gibbs Free Energy 0.282650 Eh
Sum of electronic and zero-point Energies -1155.008755 Eh
Sum of electronic and thermal Energies -1154.980785 Eh
Sum of electronic and thermal Enthalpies -1154.979841 Eh
Sum of electronic and thermal Free Energies -1155.075308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5838 1.6229 4.6650 5.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5198 -166.8605 -191.3972 -2.1413 0.3095 -1.7514

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