GENERAL INFO

Title: 000232843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N3O
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: -744.089666430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5636 -5.3234 -0.9563 5.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6206 -102.4514 -104.1969 11.1804 5.4165 1.4649

JOB |

Energies

Energy Value Units
SCF Done: -744.089593775 Eh
Zero-point correction 0.280642 Eh
Thermal correction to Energy 0.296446 Eh
Thermal correction to Enthalpy 0.297391 Eh
Thermal correction to Gibbs Free Energy 0.236773 Eh
Sum of electronic and zero-point Energies -743.808952 Eh
Sum of electronic and thermal Energies -743.793147 Eh
Sum of electronic and thermal Enthalpies -743.792203 Eh
Sum of electronic and thermal Free Energies -743.852821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2087 5.4801 0.9532 5.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1409 -100.4160 -104.7048 -13.3559 -3.8527 0.9256

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