GENERAL INFO

Title: 000104583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 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: -772.022984279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7313 -1.6747 3.1247 3.9454

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8276 -107.3351 -119.1091 2.8130 -2.1994 1.6199

JOB |

Energies

Energy Value Units
SCF Done: -772.022944965 Eh
Zero-point correction 0.404906 Eh
Thermal correction to Energy 0.425448 Eh
Thermal correction to Enthalpy 0.426393 Eh
Thermal correction to Gibbs Free Energy 0.357712 Eh
Sum of electronic and zero-point Energies -771.618039 Eh
Sum of electronic and thermal Energies -771.597496 Eh
Sum of electronic and thermal Enthalpies -771.596552 Eh
Sum of electronic and thermal Free Energies -771.665233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6399 2.9923 1.9799 3.9450

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2283 -111.6306 -115.3313 3.1629 0.4621 -5.7409

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