GENERAL INFO

Title: 000284101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9Br2NO
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: -504.485400441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8101 1.6144 0.0066 2.4255

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7705 -95.5327 -97.7550 -10.4292 -0.0230 -0.0070

JOB |

Energies

Energy Value Units
SCF Done: -504.485418103 Eh
Zero-point correction 0.159136 Eh
Thermal correction to Energy 0.172269 Eh
Thermal correction to Enthalpy 0.173214 Eh
Thermal correction to Gibbs Free Energy 0.117163 Eh
Sum of electronic and zero-point Energies -504.326283 Eh
Sum of electronic and thermal Energies -504.313149 Eh
Sum of electronic and thermal Enthalpies -504.312204 Eh
Sum of electronic and thermal Free Energies -504.368255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0950 -1.2237 0.0075 2.4262

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7623 -100.9691 -97.7553 -7.5342 0.0321 0.0135

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