GENERAL INFO

Title: 000257448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9Br2NO
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: -466.398411025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9379 2.7320 0.0545 6.5365

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6572 -98.3565 -90.2542 5.5471 0.6379 1.0884

JOB |

Energies

Energy Value Units
SCF Done: -466.398412574 Eh
Zero-point correction 0.154880 Eh
Thermal correction to Energy 0.167133 Eh
Thermal correction to Enthalpy 0.168077 Eh
Thermal correction to Gibbs Free Energy 0.114247 Eh
Sum of electronic and zero-point Energies -466.243532 Eh
Sum of electronic and thermal Energies -466.231280 Eh
Sum of electronic and thermal Enthalpies -466.230335 Eh
Sum of electronic and thermal Free Energies -466.284166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0885 -5.7151 0.7244 6.5365

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4470 -78.4140 -90.2460 18.2786 -2.4981 -0.7002

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