GENERAL INFO

Title: 000170238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 29 N 1 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: -718.019183597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5612 0.5196 2.9564 3.3835

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8387 -109.5397 -109.4137 -0.0532 2.0931 -0.7252

JOB |

Energies

Energy Value Units
SCF Done: -718.019224636 Eh
Zero-point correction 0.413781 Eh
Thermal correction to Energy 0.434282 Eh
Thermal correction to Enthalpy 0.435226 Eh
Thermal correction to Gibbs Free Energy 0.364893 Eh
Sum of electronic and zero-point Energies -717.605444 Eh
Sum of electronic and thermal Energies -717.584943 Eh
Sum of electronic and thermal Enthalpies -717.583999 Eh
Sum of electronic and thermal Free Energies -717.654332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5916 0.5525 2.9338 3.3831

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9860 -109.5490 -109.2643 -0.6468 2.0396 -0.8329

Report data Creative Commons License
This HTML file Creative Commons License