GENERAL INFO

Title: 000225526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7Br2NO
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: -465.228494718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3348 -1.9300 0.0836 2.3481

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0887 -87.1708 -91.5664 -0.7547 0.2314 -0.2988

JOB |

Energies

Energy Value Units
SCF Done: -465.228470390 Eh
Zero-point correction 0.133142 Eh
Thermal correction to Energy 0.144859 Eh
Thermal correction to Enthalpy 0.145804 Eh
Thermal correction to Gibbs Free Energy 0.091540 Eh
Sum of electronic and zero-point Energies -465.095328 Eh
Sum of electronic and thermal Energies -465.083611 Eh
Sum of electronic and thermal Enthalpies -465.082667 Eh
Sum of electronic and thermal Free Energies -465.136930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6832 -1.6370 0.0299 2.3482

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0032 -88.5044 -91.6191 0.2706 0.0856 0.0043

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