GENERAL INFO

Title: 000053363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 N 2 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: -1078.84875512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0277 0.4281 0.3218 0.5362

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8941 -146.7282 -152.8096 -5.0276 -2.8528 2.5454

JOB |

Energies

Energy Value Units
SCF Done: -1078.84868727 Eh
Zero-point correction 0.501275 Eh
Thermal correction to Energy 0.526796 Eh
Thermal correction to Enthalpy 0.527740 Eh
Thermal correction to Gibbs Free Energy 0.441859 Eh
Sum of electronic and zero-point Energies -1078.347413 Eh
Sum of electronic and thermal Energies -1078.321891 Eh
Sum of electronic and thermal Enthalpies -1078.320947 Eh
Sum of electronic and thermal Free Energies -1078.406828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0359 0.4498 -0.2893 0.5360

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0374 -146.4172 -152.9874 5.3096 -2.1750 -2.2551

Report data Creative Commons License
This HTML file Creative Commons License