GENERAL INFO

Title: 000063588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 14 Br 2 N 4 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: -1166.27459950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1859 1.5527 0.3243 6.3860

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1433 -162.7408 -192.9957 4.6534 7.5561 -5.4688

JOB |

Energies

Energy Value Units
SCF Done: -1166.27466354 Eh
Zero-point correction 0.307733 Eh
Thermal correction to Energy 0.331863 Eh
Thermal correction to Enthalpy 0.332807 Eh
Thermal correction to Gibbs Free Energy 0.250439 Eh
Sum of electronic and zero-point Energies -1165.966931 Eh
Sum of electronic and thermal Energies -1165.942801 Eh
Sum of electronic and thermal Enthalpies -1165.941856 Eh
Sum of electronic and thermal Free Energies -1166.024225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2632 -0.6682 -1.0530 6.3861

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9756 -163.0163 -192.3164 -3.5353 -11.5783 3.9901

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