GENERAL INFO

Title: 000104019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 Br 6 N 2 O 2
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: -1033.29433500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6060 0.4540 3.7094 5.9314

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.5362 -208.5908 -222.3096 15.6260 2.9223 6.1890

JOB |

Energies

Energy Value Units
SCF Done: -1033.29428590 Eh
Zero-point correction 0.280535 Eh
Thermal correction to Energy 0.310816 Eh
Thermal correction to Enthalpy 0.311760 Eh
Thermal correction to Gibbs Free Energy 0.208517 Eh
Sum of electronic and zero-point Energies -1033.013751 Eh
Sum of electronic and thermal Energies -1032.983470 Eh
Sum of electronic and thermal Enthalpies -1032.982526 Eh
Sum of electronic and thermal Free Energies -1033.085769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5313 -1.0059 3.6920 5.9309

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.8358 -205.9511 -224.9466 18.5657 0.0133 -6.1506

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