GENERAL INFO

Title: 000222105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130185
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: -722.669479105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6665 4.1565 0.3698 7.8649

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8132 -105.8777 -112.5740 -8.0827 0.1090 1.6198

JOB |

Energies

Energy Value Units
SCF Done: -722.669502400 Eh
Zero-point correction 0.266905 Eh
Thermal correction to Energy 0.282245 Eh
Thermal correction to Enthalpy 0.283189 Eh
Thermal correction to Gibbs Free Energy 0.223750 Eh
Sum of electronic and zero-point Energies -722.402598 Eh
Sum of electronic and thermal Energies -722.387257 Eh
Sum of electronic and thermal Enthalpies -722.386313 Eh
Sum of electronic and thermal Free Energies -722.445753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6724 1.7325 -0.0481 7.8657

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7793 -100.4567 -112.8249 -5.4663 0.0052 -0.1361

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