GENERAL INFO

Title: 000134770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -520.521585454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3466 3.7372 0.0081 3.7532

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1045 -94.2851 -99.0606 -15.9443 -0.0173 -0.0097

JOB |

Energies

Energy Value Units
SCF Done: -520.521537278 Eh
Zero-point correction 0.148348 Eh
Thermal correction to Energy 0.161315 Eh
Thermal correction to Enthalpy 0.162260 Eh
Thermal correction to Gibbs Free Energy 0.106662 Eh
Sum of electronic and zero-point Energies -520.373189 Eh
Sum of electronic and thermal Energies -520.360222 Eh
Sum of electronic and thermal Enthalpies -520.359278 Eh
Sum of electronic and thermal Free Energies -520.414875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3683 -3.4947 0.0095 3.7531

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8807 -82.2861 -99.0594 -19.7877 0.0360 -0.0089

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