GENERAL INFO

Title: 000263217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10BrNO2
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: -566.849517055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4710 -2.4922 0.0002 4.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7627 -81.2437 -88.7203 0.0484 0.0019 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -566.849508854 Eh
Zero-point correction 0.174704 Eh
Thermal correction to Energy 0.187785 Eh
Thermal correction to Enthalpy 0.188729 Eh
Thermal correction to Gibbs Free Energy 0.132802 Eh
Sum of electronic and zero-point Energies -566.674804 Eh
Sum of electronic and thermal Energies -566.661724 Eh
Sum of electronic and thermal Enthalpies -566.660780 Eh
Sum of electronic and thermal Free Energies -566.716706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5394 2.3940 -0.0002 4.2730

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4165 -81.0149 -88.7200 -2.7177 -0.0013 -0.0015

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