GENERAL INFO

Title: 000023619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Br 1 N 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: -416.485830334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4952 0.0345 -0.6899 1.6471

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7729 -67.0360 -75.4814 0.3730 -4.3816 0.4193

JOB |

Energies

Energy Value Units
SCF Done: -416.485827858 Eh
Zero-point correction 0.166987 Eh
Thermal correction to Energy 0.177076 Eh
Thermal correction to Enthalpy 0.178020 Eh
Thermal correction to Gibbs Free Energy 0.129199 Eh
Sum of electronic and zero-point Energies -416.318840 Eh
Sum of electronic and thermal Energies -416.308752 Eh
Sum of electronic and thermal Enthalpies -416.307808 Eh
Sum of electronic and thermal Free Energies -416.356628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4779 -0.0054 0.7271 1.6471

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8211 -67.0145 -75.4119 -0.0538 4.7483 -0.0326

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