GENERAL INFO

Title: 000158602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 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: -1060.69015821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4936 -1.6009 1.4367 2.6188

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0928 -167.1916 -147.9815 -9.6092 9.8771 -2.5143

JOB |

Energies

Energy Value Units
SCF Done: -1060.69013868 Eh
Zero-point correction 0.481765 Eh
Thermal correction to Energy 0.506980 Eh
Thermal correction to Enthalpy 0.507924 Eh
Thermal correction to Gibbs Free Energy 0.428865 Eh
Sum of electronic and zero-point Energies -1060.208373 Eh
Sum of electronic and thermal Energies -1060.183158 Eh
Sum of electronic and thermal Enthalpies -1060.182214 Eh
Sum of electronic and thermal Free Energies -1060.261274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4933 -1.5738 1.4666 2.6187

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1099 -167.4575 -147.6650 -8.8588 10.3302 -2.5250

Report data Creative Commons License
This HTML file Creative Commons License