GENERAL INFO

Title: 000215941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127134
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: -1073.61273089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3926 -1.2490 -0.9574 2.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4129 -134.0156 -147.4234 -1.2853 -14.4050 -5.1262

JOB |

Energies

Energy Value Units
SCF Done: -1073.61266802 Eh
Zero-point correction 0.428918 Eh
Thermal correction to Energy 0.455793 Eh
Thermal correction to Enthalpy 0.456737 Eh
Thermal correction to Gibbs Free Energy 0.367831 Eh
Sum of electronic and zero-point Energies -1073.183750 Eh
Sum of electronic and thermal Energies -1073.156875 Eh
Sum of electronic and thermal Enthalpies -1073.155931 Eh
Sum of electronic and thermal Free Energies -1073.244837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3512 1.3736 0.8395 2.1018

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0413 -134.3925 -145.6825 1.3770 14.6375 -6.3263

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