GENERAL INFO

Title: 000284670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179787
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: -1146.42628456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1826 -2.4825 1.4209 4.2791

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5281 -141.4017 -148.0174 -5.8184 12.3726 5.7369

JOB |

Energies

Energy Value Units
SCF Done: -1146.42632089 Eh
Zero-point correction 0.392212 Eh
Thermal correction to Energy 0.417920 Eh
Thermal correction to Enthalpy 0.418864 Eh
Thermal correction to Gibbs Free Energy 0.332775 Eh
Sum of electronic and zero-point Energies -1146.034109 Eh
Sum of electronic and thermal Energies -1146.008401 Eh
Sum of electronic and thermal Enthalpies -1146.007457 Eh
Sum of electronic and thermal Free Energies -1146.093546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7441 -3.8791 -0.4738 4.2795

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7273 -153.9001 -138.5672 -3.2393 7.1629 7.2790

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