GENERAL INFO

Title: 000271554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8BrN
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: -415.354086778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2926 1.0963 0.0004 4.4304

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1750 -62.9016 -79.0402 6.0983 0.0006 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -415.354097179 Eh
Zero-point correction 0.144793 Eh
Thermal correction to Energy 0.154429 Eh
Thermal correction to Enthalpy 0.155373 Eh
Thermal correction to Gibbs Free Energy 0.108814 Eh
Sum of electronic and zero-point Energies -415.209304 Eh
Sum of electronic and thermal Energies -415.199668 Eh
Sum of electronic and thermal Enthalpies -415.198724 Eh
Sum of electronic and thermal Free Energies -415.245283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1467 -1.5595 0.0004 4.4303

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8512 -62.2120 -79.0407 5.8468 -0.0011 0.0002

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