GENERAL INFO

Title: 000024222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 N 1 O 3
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: -865.839944336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6635 -0.7102 -0.0308 0.9723

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9405 -111.9601 -119.1052 6.6649 -3.2067 -1.8144

JOB |

Energies

Energy Value Units
SCF Done: -865.839912654 Eh
Zero-point correction 0.376073 Eh
Thermal correction to Energy 0.396839 Eh
Thermal correction to Enthalpy 0.397783 Eh
Thermal correction to Gibbs Free Energy 0.324403 Eh
Sum of electronic and zero-point Energies -865.463840 Eh
Sum of electronic and thermal Energies -865.443074 Eh
Sum of electronic and thermal Enthalpies -865.442129 Eh
Sum of electronic and thermal Free Energies -865.515509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6214 -0.7473 -0.0254 0.9722

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3750 -112.9342 -118.8458 -6.5213 -3.7912 2.0570

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