GENERAL INFO

Title: 000246596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16BrNO2
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: -722.669243696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8054 1.9745 1.5533 4.5599

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5570 -106.5359 -110.6689 3.5614 1.9953 3.5642

JOB |

Energies

Energy Value Units
SCF Done: -722.669123951 Eh
Zero-point correction 0.267173 Eh
Thermal correction to Energy 0.283337 Eh
Thermal correction to Enthalpy 0.284281 Eh
Thermal correction to Gibbs Free Energy 0.220055 Eh
Sum of electronic and zero-point Energies -722.401951 Eh
Sum of electronic and thermal Energies -722.385787 Eh
Sum of electronic and thermal Enthalpies -722.384843 Eh
Sum of electronic and thermal Free Energies -722.449069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8662 2.2523 0.8767 4.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2235 -104.8250 -111.9746 0.9950 0.1882 2.4835

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