GENERAL INFO

Title: 000258469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8BrNO2
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: -565.539378824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5181 2.5566 2.4093 4.3223

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5655 -78.8096 -87.6113 7.6392 -7.6980 -1.0924

JOB |

Energies

Energy Value Units
SCF Done: -565.539404605 Eh
Zero-point correction 0.151178 Eh
Thermal correction to Energy 0.163322 Eh
Thermal correction to Enthalpy 0.164266 Eh
Thermal correction to Gibbs Free Energy 0.109413 Eh
Sum of electronic and zero-point Energies -565.388226 Eh
Sum of electronic and thermal Energies -565.376082 Eh
Sum of electronic and thermal Enthalpies -565.375138 Eh
Sum of electronic and thermal Free Energies -565.429992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1038 3.1719 2.0486 4.3225

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1073 -79.8675 -84.7890 12.2754 -4.8639 -1.7351

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