GENERAL INFO

Title: 000261997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO2
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: -709.799420140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4695 -0.8763 0.0524 1.7118

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6951 -90.1092 -97.7154 5.6568 1.6809 -0.1000

JOB |

Energies

Energy Value Units
SCF Done: -709.799436275 Eh
Zero-point correction 0.272296 Eh
Thermal correction to Energy 0.288093 Eh
Thermal correction to Enthalpy 0.289037 Eh
Thermal correction to Gibbs Free Energy 0.230166 Eh
Sum of electronic and zero-point Energies -709.527141 Eh
Sum of electronic and thermal Energies -709.511344 Eh
Sum of electronic and thermal Enthalpies -709.510400 Eh
Sum of electronic and thermal Free Energies -709.569271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4504 -0.9059 0.0767 1.7118

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8682 -89.8320 -97.7344 5.8737 1.4510 -0.2413

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