GENERAL INFO

Title: 000015099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 31 N 1 O 2
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: -794.332197825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7034 1.0106 -1.0721 1.6327

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7331 -120.8016 -112.4077 10.2670 -5.4158 -0.8096

JOB |

Energies

Energy Value Units
SCF Done: -794.332116629 Eh
Zero-point correction 0.438905 Eh
Thermal correction to Energy 0.462841 Eh
Thermal correction to Enthalpy 0.463785 Eh
Thermal correction to Gibbs Free Energy 0.379108 Eh
Sum of electronic and zero-point Energies -793.893211 Eh
Sum of electronic and thermal Energies -793.869275 Eh
Sum of electronic and thermal Enthalpies -793.868331 Eh
Sum of electronic and thermal Free Energies -793.953009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7026 -1.0657 1.0180 1.6327

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8446 -120.7844 -112.4866 -10.6409 4.9850 -1.2266

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