GENERAL INFO

Title: 000225825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6BrNO2
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: -564.376405098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9854 -0.2576 2.5117 4.7179

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5453 -85.2733 -85.5715 -6.1370 -13.6187 -3.5097

JOB |

Energies

Energy Value Units
SCF Done: -564.376437048 Eh
Zero-point correction 0.128721 Eh
Thermal correction to Energy 0.140293 Eh
Thermal correction to Enthalpy 0.141237 Eh
Thermal correction to Gibbs Free Energy 0.088814 Eh
Sum of electronic and zero-point Energies -564.247716 Eh
Sum of electronic and thermal Energies -564.236144 Eh
Sum of electronic and thermal Enthalpies -564.235200 Eh
Sum of electronic and thermal Free Energies -564.287623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8544 -0.9495 -2.5497 4.7179

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2742 -89.3360 -86.4396 5.8523 10.6436 -9.0890

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