GENERAL INFO

Title: 000073584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -1048.05531704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6500 -0.3818 2.2809 7.9919

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1070 -120.0613 -137.1678 12.9718 -4.8415 1.3894

JOB |

Energies

Energy Value Units
SCF Done: -1048.05524188 Eh
Zero-point correction 0.348079 Eh
Thermal correction to Energy 0.371068 Eh
Thermal correction to Enthalpy 0.372012 Eh
Thermal correction to Gibbs Free Energy 0.292425 Eh
Sum of electronic and zero-point Energies -1047.707163 Eh
Sum of electronic and thermal Energies -1047.684174 Eh
Sum of electronic and thermal Enthalpies -1047.683230 Eh
Sum of electronic and thermal Free Energies -1047.762817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4804 -1.6991 2.2421 7.9919

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6937 -124.5138 -136.7632 11.6041 -3.9125 0.5293

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