GENERAL INFO

Title: 000193710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 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: -638.248254479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0597 0.0000 -3.6602 3.6607

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4525 -88.9742 -97.9455 0.0000 0.7592 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -638.248253684 Eh
Zero-point correction 0.341053 Eh
Thermal correction to Energy 0.354846 Eh
Thermal correction to Enthalpy 0.355790 Eh
Thermal correction to Gibbs Free Energy 0.302664 Eh
Sum of electronic and zero-point Energies -637.907200 Eh
Sum of electronic and thermal Energies -637.893407 Eh
Sum of electronic and thermal Enthalpies -637.892463 Eh
Sum of electronic and thermal Free Energies -637.945590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0758 0.0000 -3.6599 3.6607

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4429 -88.9742 -97.9952 0.0000 -0.7982 0.0000

Report data Creative Commons License
This HTML file Creative Commons License