GENERAL INFO

Title: 000254707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157108
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: -415.351544526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8776 2.3608 -0.0017 4.5397

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0002 -61.6875 -79.0602 -0.2245 -0.0017 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -415.351513900 Eh
Zero-point correction 0.144912 Eh
Thermal correction to Energy 0.154525 Eh
Thermal correction to Enthalpy 0.155470 Eh
Thermal correction to Gibbs Free Energy 0.109036 Eh
Sum of electronic and zero-point Energies -415.206602 Eh
Sum of electronic and thermal Energies -415.196989 Eh
Sum of electronic and thermal Enthalpies -415.196044 Eh
Sum of electronic and thermal Free Energies -415.242478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2575 1.5737 0.0003 4.5390

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2814 -61.4577 -79.0613 -3.9987 -0.0009 0.0006

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