GENERAL INFO

Title: 000207062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 Br 4 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: -1156.63263679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5907 -0.6003 -3.3499 3.4542

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.0777 -169.5132 -211.6124 7.3659 -7.2325 -6.3735

JOB |

Energies

Energy Value Units
SCF Done: -1156.63261999 Eh
Zero-point correction 0.273057 Eh
Thermal correction to Energy 0.300477 Eh
Thermal correction to Enthalpy 0.301421 Eh
Thermal correction to Gibbs Free Energy 0.208064 Eh
Sum of electronic and zero-point Energies -1156.359563 Eh
Sum of electronic and thermal Energies -1156.332143 Eh
Sum of electronic and thermal Enthalpies -1156.331199 Eh
Sum of electronic and thermal Free Energies -1156.424556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5771 -0.8620 3.2941 3.4535

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.9069 -171.4737 -209.3632 -3.0684 -6.8868 12.4954

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