GENERAL INFO

Title: 000283271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9Br2NO
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: -390.296968434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9932 -0.7229 0.4131 6.0508

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9639 -76.3899 -79.5956 -5.9611 -0.4700 -3.3895

JOB |

Energies

Energy Value Units
SCF Done: -390.296967639 Eh
Zero-point correction 0.145426 Eh
Thermal correction to Energy 0.155916 Eh
Thermal correction to Enthalpy 0.156860 Eh
Thermal correction to Gibbs Free Energy 0.107858 Eh
Sum of electronic and zero-point Energies -390.151542 Eh
Sum of electronic and thermal Energies -390.141052 Eh
Sum of electronic and thermal Enthalpies -390.140108 Eh
Sum of electronic and thermal Free Energies -390.189109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5433 0.1010 2.4239 6.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8809 -81.9319 -77.3377 -5.5082 -4.2278 -2.4620

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