GENERAL INFO

Title: 000290764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182394
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: -566.836043438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4083 1.4767 1.2417 3.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3794 -82.2161 -85.2737 2.0414 1.4419 -0.2464

JOB |

Energies

Energy Value Units
SCF Done: -566.836041409 Eh
Zero-point correction 0.175016 Eh
Thermal correction to Energy 0.188130 Eh
Thermal correction to Enthalpy 0.189074 Eh
Thermal correction to Gibbs Free Energy 0.131239 Eh
Sum of electronic and zero-point Energies -566.661026 Eh
Sum of electronic and thermal Energies -566.647911 Eh
Sum of electronic and thermal Enthalpies -566.646967 Eh
Sum of electronic and thermal Free Energies -566.704803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5383 1.6473 0.3238 3.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7622 -82.6095 -84.7206 4.1109 0.9497 -1.1954

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