GENERAL INFO

Title: 000289644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183232
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: -1122.98139012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4711 0.0405 3.0267 8.0610

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6598 -147.1258 -144.4411 8.9520 -7.3168 -5.2325

JOB |

Energies

Energy Value Units
SCF Done: -1122.98139334 Eh
Zero-point correction 0.341908 Eh
Thermal correction to Energy 0.363196 Eh
Thermal correction to Enthalpy 0.364141 Eh
Thermal correction to Gibbs Free Energy 0.289411 Eh
Sum of electronic and zero-point Energies -1122.639486 Eh
Sum of electronic and thermal Energies -1122.618197 Eh
Sum of electronic and thermal Enthalpies -1122.617253 Eh
Sum of electronic and thermal Free Energies -1122.691983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3964 -2.6132 -1.8527 8.0603

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7386 -149.9901 -140.6153 1.0415 12.3550 3.5398

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