GENERAL INFO

Title: 000063828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 Br 2 N 3 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: -1263.60746635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2259 1.5631 2.4795 3.1771

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9208 -169.0294 -195.8859 7.7438 -6.8117 4.7269

JOB |

Energies

Energy Value Units
SCF Done: -1263.60744245 Eh
Zero-point correction 0.341337 Eh
Thermal correction to Energy 0.368660 Eh
Thermal correction to Enthalpy 0.369604 Eh
Thermal correction to Gibbs Free Energy 0.279410 Eh
Sum of electronic and zero-point Energies -1263.266105 Eh
Sum of electronic and thermal Energies -1263.238783 Eh
Sum of electronic and thermal Enthalpies -1263.237839 Eh
Sum of electronic and thermal Free Energies -1263.328033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9610 0.9479 -2.8765 3.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2935 -179.3800 -190.3506 -13.0805 -4.4889 -11.5257

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