GENERAL INFO

Title: 000128088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 O 1
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: -905.856564725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5652 -2.0391 -0.3964 2.6010

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3425 -139.4586 -131.5655 -8.3658 -4.7233 -9.7764

JOB |

Energies

Energy Value Units
SCF Done: -905.856599123 Eh
Zero-point correction 0.406404 Eh
Thermal correction to Energy 0.423043 Eh
Thermal correction to Enthalpy 0.423987 Eh
Thermal correction to Gibbs Free Energy 0.364837 Eh
Sum of electronic and zero-point Energies -905.450195 Eh
Sum of electronic and thermal Energies -905.433557 Eh
Sum of electronic and thermal Enthalpies -905.432612 Eh
Sum of electronic and thermal Free Energies -905.491762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5467 -2.0368 0.4734 2.6009

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3507 -138.8924 -132.2808 8.1776 -4.9201 10.0884

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