GENERAL INFO

Title: 000203396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 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: -595.369268035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9447 -2.5504 -0.3545 2.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5021 -103.9648 -106.5470 -3.1410 -0.3478 -4.3818

JOB |

Energies

Energy Value Units
SCF Done: -595.369265799 Eh
Zero-point correction 0.137545 Eh
Thermal correction to Energy 0.150541 Eh
Thermal correction to Enthalpy 0.151485 Eh
Thermal correction to Gibbs Free Energy 0.094778 Eh
Sum of electronic and zero-point Energies -595.231720 Eh
Sum of electronic and thermal Energies -595.218724 Eh
Sum of electronic and thermal Enthalpies -595.217780 Eh
Sum of electronic and thermal Free Energies -595.274488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9533 -2.5596 0.2500 2.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8149 -103.5212 -106.2100 -0.5446 -0.0529 4.3663

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