GENERAL INFO

Title: 000139414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: -845.832412056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2291 -5.9084 0.2033 5.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0179 -121.5238 -120.6328 0.3771 0.3598 -0.8064

JOB |

Energies

Energy Value Units
SCF Done: -845.832416115 Eh
Zero-point correction 0.372209 Eh
Thermal correction to Energy 0.395548 Eh
Thermal correction to Enthalpy 0.396492 Eh
Thermal correction to Gibbs Free Energy 0.317574 Eh
Sum of electronic and zero-point Energies -845.460207 Eh
Sum of electronic and thermal Energies -845.436868 Eh
Sum of electronic and thermal Enthalpies -845.435924 Eh
Sum of electronic and thermal Free Energies -845.514842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2929 5.9089 -0.0412 5.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0376 -121.6415 -120.6632 -0.4808 -0.5661 -0.9678

Report data Creative Commons License
This HTML file Creative Commons License