GENERAL INFO

Title: 000259007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160589
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: -1122.94440021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3248 -2.4683 -1.6865 3.2699

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4042 -142.9535 -122.1148 0.5623 3.9715 8.4090

JOB |

Energies

Energy Value Units
SCF Done: -1122.94432106 Eh
Zero-point correction 0.338783 Eh
Thermal correction to Energy 0.362066 Eh
Thermal correction to Enthalpy 0.363010 Eh
Thermal correction to Gibbs Free Energy 0.280357 Eh
Sum of electronic and zero-point Energies -1122.605538 Eh
Sum of electronic and thermal Energies -1122.582255 Eh
Sum of electronic and thermal Enthalpies -1122.581311 Eh
Sum of electronic and thermal Free Energies -1122.663964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1412 2.1377 -1.2410 3.2703

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4040 -137.6998 -126.7424 1.8720 -5.7311 -11.1733

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