GENERAL INFO

Title: 000283890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19N3O3
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: -971.684282787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3861 -1.6681 3.2206 6.4934

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1094 -111.8059 -122.0994 7.9507 -14.1601 11.3179

JOB |

Energies

Energy Value Units
SCF Done: -971.684345742 Eh
Zero-point correction 0.324210 Eh
Thermal correction to Energy 0.343999 Eh
Thermal correction to Enthalpy 0.344943 Eh
Thermal correction to Gibbs Free Energy 0.274909 Eh
Sum of electronic and zero-point Energies -971.360136 Eh
Sum of electronic and thermal Energies -971.340347 Eh
Sum of electronic and thermal Enthalpies -971.339403 Eh
Sum of electronic and thermal Free Energies -971.409437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4061 1.4744 -3.2815 6.4937

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4313 -117.3250 -123.5193 -2.5880 -5.7371 -16.7237

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