GENERAL INFO

Title: 000054018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 1 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: -1059.51012909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6110 -0.5833 2.1418 2.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0377 -145.4437 -146.1953 0.4109 -1.7695 -2.1692

JOB |

Energies

Energy Value Units
SCF Done: -1059.51005421 Eh
Zero-point correction 0.458373 Eh
Thermal correction to Energy 0.482768 Eh
Thermal correction to Enthalpy 0.483712 Eh
Thermal correction to Gibbs Free Energy 0.399949 Eh
Sum of electronic and zero-point Energies -1059.051681 Eh
Sum of electronic and thermal Energies -1059.027287 Eh
Sum of electronic and thermal Enthalpies -1059.026342 Eh
Sum of electronic and thermal Free Energies -1059.110105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8265 0.1903 2.0379 2.7432

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3808 -143.8915 -146.8346 -2.0736 2.1455 1.4733

Report data Creative Commons License
This HTML file Creative Commons License