GENERAL INFO

Title: 000183948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Br 2 N 2 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: -521.613330919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6493 2.5637 -1.7223 4.7808

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0632 -101.4958 -96.8361 8.8298 3.8800 -3.8893

JOB |

Energies

Energy Value Units
SCF Done: -521.613360826 Eh
Zero-point correction 0.167728 Eh
Thermal correction to Energy 0.181892 Eh
Thermal correction to Enthalpy 0.182836 Eh
Thermal correction to Gibbs Free Energy 0.124833 Eh
Sum of electronic and zero-point Energies -521.445632 Eh
Sum of electronic and thermal Energies -521.431469 Eh
Sum of electronic and thermal Enthalpies -521.430525 Eh
Sum of electronic and thermal Free Energies -521.488528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0031 4.0286 -1.6188 4.7814

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1648 -106.0131 -97.0470 3.5137 2.1131 -6.2367

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