GENERAL INFO

Title: 000267157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16BrNO3
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: -835.713126008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2886 3.4613 -3.6324 5.5147

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0416 -130.7239 -117.3379 8.4378 6.1895 0.8631

JOB |

Energies

Energy Value Units
SCF Done: -835.713194260 Eh
Zero-point correction 0.271497 Eh
Thermal correction to Energy 0.290625 Eh
Thermal correction to Enthalpy 0.291570 Eh
Thermal correction to Gibbs Free Energy 0.221175 Eh
Sum of electronic and zero-point Energies -835.441698 Eh
Sum of electronic and thermal Energies -835.422569 Eh
Sum of electronic and thermal Enthalpies -835.421625 Eh
Sum of electronic and thermal Free Energies -835.492019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9539 2.5059 3.9253 5.5148

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7722 -124.6097 -117.3287 -9.7962 7.1962 -2.6479

Report data Creative Commons License
This HTML file Creative Commons License