GENERAL INFO

Title: 000186163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Br 2 N 2 O 4
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: -936.161967672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7217 -0.2084 0.6853 1.8648

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8145 -141.4925 -142.5018 -3.5328 9.3509 -0.3906

JOB |

Energies

Energy Value Units
SCF Done: -936.162026171 Eh
Zero-point correction 0.189156 Eh
Thermal correction to Energy 0.207584 Eh
Thermal correction to Enthalpy 0.208528 Eh
Thermal correction to Gibbs Free Energy 0.138863 Eh
Sum of electronic and zero-point Energies -935.972870 Eh
Sum of electronic and thermal Energies -935.954442 Eh
Sum of electronic and thermal Enthalpies -935.953498 Eh
Sum of electronic and thermal Free Energies -936.023163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5357 1.0576 0.0054 1.8646

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0366 -145.8507 -141.9470 11.4943 -0.0186 -0.0188

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