GENERAL INFO

Title: 000184376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Br 1 N 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -508.988093335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0738 -1.0174 0.0492 2.3104

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2942 -59.3499 -82.5312 2.6048 -0.5061 0.2617

JOB |

Energies

Energy Value Units
SCF Done: -508.988112033 Eh
Zero-point correction 0.178324 Eh
Thermal correction to Energy 0.189784 Eh
Thermal correction to Enthalpy 0.190728 Eh
Thermal correction to Gibbs Free Energy 0.139813 Eh
Sum of electronic and zero-point Energies -508.809788 Eh
Sum of electronic and thermal Energies -508.798328 Eh
Sum of electronic and thermal Enthalpies -508.797384 Eh
Sum of electronic and thermal Free Energies -508.848299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3875 -2.0290 -0.0863 5.7575

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3629 -56.4823 -82.5438 -3.9471 -0.2246 0.0982

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