GENERAL INFO

Title: 000289642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N3O4
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: -1122.97600867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6266 7.0294 -2.7226 7.9828

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8548 -130.5092 -144.9647 -6.7269 -0.4731 -14.0031

JOB |

Energies

Energy Value Units
SCF Done: -1122.97593829 Eh
Zero-point correction 0.341606 Eh
Thermal correction to Energy 0.362076 Eh
Thermal correction to Enthalpy 0.363020 Eh
Thermal correction to Gibbs Free Energy 0.290369 Eh
Sum of electronic and zero-point Energies -1122.634332 Eh
Sum of electronic and thermal Energies -1122.613862 Eh
Sum of electronic and thermal Enthalpies -1122.612918 Eh
Sum of electronic and thermal Free Energies -1122.685569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4137 -7.5784 -2.4756 7.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1884 -139.1355 -145.2816 -8.6962 -6.0302 12.5476

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