GENERAL INFO

Title: 000294934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185889
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: -1146.43335083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1992 4.0479 0.4081 5.8468

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4567 -141.5097 -141.4594 -0.8604 -2.5550 -1.7339

JOB |

Energies

Energy Value Units
SCF Done: -1146.43330498 Eh
Zero-point correction 0.391953 Eh
Thermal correction to Energy 0.417910 Eh
Thermal correction to Enthalpy 0.418854 Eh
Thermal correction to Gibbs Free Energy 0.330483 Eh
Sum of electronic and zero-point Energies -1146.041352 Eh
Sum of electronic and thermal Energies -1146.015395 Eh
Sum of electronic and thermal Enthalpies -1146.014451 Eh
Sum of electronic and thermal Free Energies -1146.102822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2596 2.4909 0.5569 5.8462

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4121 -140.0184 -140.9973 -6.5198 -0.4311 1.9845

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