GENERAL INFO

Title: 000225166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8BrNO2
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: -527.588505055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5604 -1.1407 -0.0010 1.9328

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9118 -68.4113 -82.6078 21.2647 0.0448 0.0153

JOB |

Energies

Energy Value Units
SCF Done: -527.588521043 Eh
Zero-point correction 0.145333 Eh
Thermal correction to Energy 0.156548 Eh
Thermal correction to Enthalpy 0.157492 Eh
Thermal correction to Gibbs Free Energy 0.106754 Eh
Sum of electronic and zero-point Energies -527.443188 Eh
Sum of electronic and thermal Energies -527.431973 Eh
Sum of electronic and thermal Enthalpies -527.431029 Eh
Sum of electronic and thermal Free Energies -527.481767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3290 -1.4033 -0.0003 1.9327

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7663 -62.2552 -82.6071 -18.0549 -0.0001 -0.0005

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