GENERAL INFO

Title: 000216898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N3O2
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: -895.299049304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9279 -0.3255 0.4594 4.9599

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2986 -119.7607 -123.9911 -3.1020 5.4814 2.3568

JOB |

Energies

Energy Value Units
SCF Done: -895.299018385 Eh
Zero-point correction 0.297543 Eh
Thermal correction to Energy 0.315295 Eh
Thermal correction to Enthalpy 0.316239 Eh
Thermal correction to Gibbs Free Energy 0.248015 Eh
Sum of electronic and zero-point Energies -895.001475 Eh
Sum of electronic and thermal Energies -894.983723 Eh
Sum of electronic and thermal Enthalpies -894.982779 Eh
Sum of electronic and thermal Free Energies -895.051004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9344 0.4494 0.2313 4.9602

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7812 -124.7759 -118.8739 7.3940 1.4598 -0.8440

Report data Creative Commons License
This HTML file Creative Commons License