GENERAL INFO

Title: 000230988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24N2O4
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: -1071.07406615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9500 2.5589 -0.3174 5.5814

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0765 -145.9740 -139.5896 -10.2105 -0.2590 -0.2607

JOB |

Energies

Energy Value Units
SCF Done: -1071.07403314 Eh
Zero-point correction 0.385853 Eh
Thermal correction to Energy 0.409466 Eh
Thermal correction to Enthalpy 0.410410 Eh
Thermal correction to Gibbs Free Energy 0.333844 Eh
Sum of electronic and zero-point Energies -1070.688180 Eh
Sum of electronic and thermal Energies -1070.664567 Eh
Sum of electronic and thermal Enthalpies -1070.663623 Eh
Sum of electronic and thermal Free Energies -1070.740189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9117 2.6332 -0.3091 5.5816

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1149 -145.6952 -139.5762 -9.8869 0.1930 0.0207

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