GENERAL INFO

Title: 000040585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27981
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: -1155.35796912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8942 2.9082 3.8552 5.1873

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.6314 -168.8118 -188.7179 3.2380 6.8565 -7.8359

JOB |

Energies

Energy Value Units
SCF Done: -1155.35795839 Eh
Zero-point correction 0.349202 Eh
Thermal correction to Energy 0.377173 Eh
Thermal correction to Enthalpy 0.378117 Eh
Thermal correction to Gibbs Free Energy 0.282641 Eh
Sum of electronic and zero-point Energies -1155.008756 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 -1155.075318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5854 1.6212 4.6655 5.1873

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5180 -166.8664 -191.3822 -2.1416 0.3274 -1.7537

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