GENERAL INFO

Title: 000294925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23N3O4
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: -1087.34671528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8575 1.5473 -2.5072 5.6812

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2827 -131.4353 -139.6342 -5.9625 9.1932 8.1795

JOB |

Energies

Energy Value Units
SCF Done: -1087.34668677 Eh
Zero-point correction 0.377652 Eh
Thermal correction to Energy 0.401898 Eh
Thermal correction to Enthalpy 0.402842 Eh
Thermal correction to Gibbs Free Energy 0.319814 Eh
Sum of electronic and zero-point Energies -1086.969035 Eh
Sum of electronic and thermal Energies -1086.944789 Eh
Sum of electronic and thermal Enthalpies -1086.943845 Eh
Sum of electronic and thermal Free Energies -1087.026872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7762 -2.1818 -2.1688 5.6812

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4199 -133.7655 -137.0741 -6.4753 -6.2556 -8.7692

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