GENERAL INFO

Title: 000028879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 2 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: -1074.35500824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5867 -0.3102 1.3544 1.5082

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2445 -149.8057 -132.9191 7.7942 17.3994 9.9590

JOB |

Energies

Energy Value Units
SCF Done: -1074.35502492 Eh
Zero-point correction 0.423326 Eh
Thermal correction to Energy 0.448908 Eh
Thermal correction to Enthalpy 0.449853 Eh
Thermal correction to Gibbs Free Energy 0.364942 Eh
Sum of electronic and zero-point Energies -1073.931699 Eh
Sum of electronic and thermal Energies -1073.906117 Eh
Sum of electronic and thermal Enthalpies -1073.905172 Eh
Sum of electronic and thermal Free Energies -1073.990083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5079 -1.3308 -0.4965 1.5085

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1285 -129.5437 -152.4353 -18.6226 3.4151 -6.6261

Report data Creative Commons License
This HTML file Creative Commons License