GENERAL INFO

Title: 000208443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 3 O 2
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: -1013.05295309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5866 -0.7373 -0.4416 4.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2745 -139.5761 -130.5483 2.6382 4.7246 -5.7334

JOB |

Energies

Energy Value Units
SCF Done: -1013.05286309 Eh
Zero-point correction 0.380942 Eh
Thermal correction to Energy 0.402725 Eh
Thermal correction to Enthalpy 0.403670 Eh
Thermal correction to Gibbs Free Energy 0.327787 Eh
Sum of electronic and zero-point Energies -1012.671921 Eh
Sum of electronic and thermal Energies -1012.650138 Eh
Sum of electronic and thermal Enthalpies -1012.649193 Eh
Sum of electronic and thermal Free Energies -1012.725076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5885 -0.6936 0.4850 4.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7844 -137.2324 -133.0165 -1.8398 5.3136 6.9172

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