GENERAL INFO

Title: 000280318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8BrNO
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: -490.513125073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8805 -1.1668 0.0331 1.4622

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7448 -68.0166 -81.0821 -4.5932 -0.3933 -2.0132

JOB |

Energies

Energy Value Units
SCF Done: -490.513138037 Eh
Zero-point correction 0.149051 Eh
Thermal correction to Energy 0.159596 Eh
Thermal correction to Enthalpy 0.160540 Eh
Thermal correction to Gibbs Free Energy 0.111728 Eh
Sum of electronic and zero-point Energies -490.364087 Eh
Sum of electronic and thermal Energies -490.353542 Eh
Sum of electronic and thermal Enthalpies -490.352598 Eh
Sum of electronic and thermal Free Energies -490.401411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7550 1.2513 -0.0438 1.4621

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0207 -69.1353 -81.0765 8.8921 -0.0542 -1.9966

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