GENERAL INFO

Title: 000015493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -731.598103349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5586 -3.8430 -1.7047 4.2410

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1771 -109.8954 -102.0559 -0.5494 3.9087 -1.0014

JOB |

Energies

Energy Value Units
SCF Done: -731.598109315 Eh
Zero-point correction 0.355900 Eh
Thermal correction to Energy 0.375591 Eh
Thermal correction to Enthalpy 0.376535 Eh
Thermal correction to Gibbs Free Energy 0.307047 Eh
Sum of electronic and zero-point Energies -731.242209 Eh
Sum of electronic and thermal Energies -731.222518 Eh
Sum of electronic and thermal Enthalpies -731.221574 Eh
Sum of electronic and thermal Free Energies -731.291062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8220 3.3623 2.4505 4.2410

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6324 -108.8069 -102.8537 2.6887 -3.2111 -2.7628

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