GENERAL INFO

Title: 000212343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H28N2O4
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: -1073.64699101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2888 0.4715 3.6051 3.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2117 -136.7142 -148.7426 5.8344 -1.8067 3.9152

JOB |

Energies

Energy Value Units
SCF Done: -1073.64655065 Eh
Zero-point correction 0.435776 Eh
Thermal correction to Energy 0.458251 Eh
Thermal correction to Enthalpy 0.459195 Eh
Thermal correction to Gibbs Free Energy 0.382184 Eh
Sum of electronic and zero-point Energies -1073.210775 Eh
Sum of electronic and thermal Energies -1073.188300 Eh
Sum of electronic and thermal Enthalpies -1073.187356 Eh
Sum of electronic and thermal Free Energies -1073.264366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2754 -0.1921 -3.6349 3.8569

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1851 -138.3790 -147.4828 -6.3290 -0.9314 -5.4639

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