GENERAL INFO

Title: 000244002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12BrN
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: -379.661427396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2315 -2.7925 -4.0067 4.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8111 -72.2936 -69.9022 4.6670 2.6677 -4.8431

JOB |

Energies

Energy Value Units
SCF Done: -379.661404129 Eh
Zero-point correction 0.184033 Eh
Thermal correction to Energy 0.194279 Eh
Thermal correction to Enthalpy 0.195223 Eh
Thermal correction to Gibbs Free Energy 0.146737 Eh
Sum of electronic and zero-point Energies -379.477371 Eh
Sum of electronic and thermal Energies -379.467126 Eh
Sum of electronic and thermal Enthalpies -379.466181 Eh
Sum of electronic and thermal Free Energies -379.514667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2130 2.8695 3.7685 4.8895

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4462 -74.8276 -69.5917 -9.2997 -7.4719 -5.6967

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