GENERAL INFO

Title: 000270018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7BrN2
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: -431.389650371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5915 2.8373 -1.4253 3.5518

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9460 -67.3818 -76.3163 2.1338 -7.4564 -0.7849

JOB |

Energies

Energy Value Units
SCF Done: -431.389656894 Eh
Zero-point correction 0.134379 Eh
Thermal correction to Energy 0.143331 Eh
Thermal correction to Enthalpy 0.144275 Eh
Thermal correction to Gibbs Free Energy 0.098112 Eh
Sum of electronic and zero-point Energies -431.255278 Eh
Sum of electronic and thermal Energies -431.246326 Eh
Sum of electronic and thermal Enthalpies -431.245382 Eh
Sum of electronic and thermal Free Energies -431.291545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4265 -2.6050 1.9477 3.5516

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7414 -69.0648 -73.8252 2.0751 5.7477 -1.7952

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