GENERAL INFO

Title: 000276400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21N3O4
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: -1048.00944659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4507 2.0680 -1.4724 2.5783

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8950 -124.2645 -132.4682 -4.6000 -5.4181 -10.4619

JOB |

Energies

Energy Value Units
SCF Done: -1048.00948127 Eh
Zero-point correction 0.348778 Eh
Thermal correction to Energy 0.370713 Eh
Thermal correction to Enthalpy 0.371657 Eh
Thermal correction to Gibbs Free Energy 0.298524 Eh
Sum of electronic and zero-point Energies -1047.660703 Eh
Sum of electronic and thermal Energies -1047.638768 Eh
Sum of electronic and thermal Enthalpies -1047.637824 Eh
Sum of electronic and thermal Free Energies -1047.710958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4708 -2.1084 1.4083 2.5788

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2919 -123.5527 -132.3347 5.0784 5.3011 -10.1678

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