GENERAL INFO

Title: 000192904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 3 O 4
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: -1126.57141734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7931 4.3796 -1.1046 4.8596

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7852 -136.2528 -144.5905 -7.4337 3.5129 -7.9783

JOB |

Energies

Energy Value Units
SCF Done: -1126.57136148 Eh
Zero-point correction 0.404166 Eh
Thermal correction to Energy 0.430615 Eh
Thermal correction to Enthalpy 0.431560 Eh
Thermal correction to Gibbs Free Energy 0.340815 Eh
Sum of electronic and zero-point Energies -1126.167196 Eh
Sum of electronic and thermal Energies -1126.140746 Eh
Sum of electronic and thermal Enthalpies -1126.139802 Eh
Sum of electronic and thermal Free Energies -1126.230546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6066 -4.5824 0.1739 4.8590

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8210 -131.7591 -147.3845 8.9751 -1.7912 -6.4514

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