GENERAL INFO

Title: 000281815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24N2O5
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: -1146.43066987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7649 5.1575 5.4769 8.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3684 -129.0876 -133.8172 -14.0796 2.0663 7.6297

JOB |

Energies

Energy Value Units
SCF Done: -1146.43066106 Eh
Zero-point correction 0.391063 Eh
Thermal correction to Energy 0.417496 Eh
Thermal correction to Enthalpy 0.418441 Eh
Thermal correction to Gibbs Free Energy 0.326246 Eh
Sum of electronic and zero-point Energies -1146.039598 Eh
Sum of electronic and thermal Energies -1146.013165 Eh
Sum of electronic and thermal Enthalpies -1146.012221 Eh
Sum of electronic and thermal Free Energies -1146.104415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9971 -3.2954 -3.3099 8.4128

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3812 -137.9425 -136.7925 -12.6732 2.9377 7.7249

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