GENERAL INFO

Title: 000186673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Br 1 N 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: -469.423847150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4029 -4.6400 -0.8054 4.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5662 -71.0286 -83.3168 -7.0198 -3.6303 1.8102

JOB |

Energies

Energy Value Units
SCF Done: -469.423828302 Eh
Zero-point correction 0.139271 Eh
Thermal correction to Energy 0.149123 Eh
Thermal correction to Enthalpy 0.150067 Eh
Thermal correction to Gibbs Free Energy 0.101710 Eh
Sum of electronic and zero-point Energies -469.284557 Eh
Sum of electronic and thermal Energies -469.274705 Eh
Sum of electronic and thermal Enthalpies -469.273761 Eh
Sum of electronic and thermal Free Energies -469.322118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7925 4.5997 0.7454 4.7267

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5316 -73.0723 -83.4319 14.5499 4.5712 0.7490

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