GENERAL INFO

Title: 000257441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161853
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: -504.425576462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1397 2.4339 1.3035 4.9760

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9117 -95.6508 -97.8982 5.1667 2.9421 -0.6207

JOB |

Energies

Energy Value Units
SCF Done: -504.425590636 Eh
Zero-point correction 0.160778 Eh
Thermal correction to Energy 0.173419 Eh
Thermal correction to Enthalpy 0.174363 Eh
Thermal correction to Gibbs Free Energy 0.119574 Eh
Sum of electronic and zero-point Energies -504.264813 Eh
Sum of electronic and thermal Energies -504.252172 Eh
Sum of electronic and thermal Enthalpies -504.251228 Eh
Sum of electronic and thermal Free Energies -504.306017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9891 -3.8400 1.0387 4.9759

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2776 -86.9139 -97.9015 11.6498 -3.2496 -0.5582

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