GENERAL INFO

Title: 000072022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 N 2 O 5
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: -1148.80853608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8414 3.9055 2.6911 4.8169

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9359 -152.9191 -144.6739 -2.6058 3.2432 -0.7597

JOB |

Energies

Energy Value Units
SCF Done: -1148.80850428 Eh
Zero-point correction 0.438558 Eh
Thermal correction to Energy 0.463978 Eh
Thermal correction to Enthalpy 0.464922 Eh
Thermal correction to Gibbs Free Energy 0.381395 Eh
Sum of electronic and zero-point Energies -1148.369946 Eh
Sum of electronic and thermal Energies -1148.344526 Eh
Sum of electronic and thermal Enthalpies -1148.343582 Eh
Sum of electronic and thermal Free Energies -1148.427109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6536 3.3359 3.4125 4.8167

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7524 -152.7989 -145.6652 -1.5998 3.0446 -2.5313

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