GENERAL INFO

Title: 000270269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16BrNO3
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: -797.822545549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7241 -0.3810 0.3326 0.8832

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0872 -108.8256 -118.1136 -7.0030 9.2630 -4.8994

JOB |

Energies

Energy Value Units
SCF Done: -797.822521196 Eh
Zero-point correction 0.268925 Eh
Thermal correction to Energy 0.287653 Eh
Thermal correction to Enthalpy 0.288597 Eh
Thermal correction to Gibbs Free Energy 0.215225 Eh
Sum of electronic and zero-point Energies -797.553596 Eh
Sum of electronic and thermal Energies -797.534869 Eh
Sum of electronic and thermal Enthalpies -797.533924 Eh
Sum of electronic and thermal Free Energies -797.607296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6929 0.3780 -0.3957 0.8829

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4287 -111.9514 -115.6258 -1.1724 -10.8500 -8.7037

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