GENERAL INFO

Title: 000244025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6BrNO3
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: -601.431515026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2566 3.5836 -1.2878 5.0106

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6445 -83.2172 -90.2798 -9.5617 -2.6243 1.5378

JOB |

Energies

Energy Value Units
SCF Done: -601.431564006 Eh
Zero-point correction 0.126806 Eh
Thermal correction to Energy 0.138658 Eh
Thermal correction to Enthalpy 0.139602 Eh
Thermal correction to Gibbs Free Energy 0.085890 Eh
Sum of electronic and zero-point Energies -601.304758 Eh
Sum of electronic and thermal Energies -601.292906 Eh
Sum of electronic and thermal Enthalpies -601.291962 Eh
Sum of electronic and thermal Free Energies -601.345674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8964 4.2347 -1.8916 5.0107

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3183 -79.2194 -92.1469 -12.1916 0.0360 1.0921

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