GENERAL INFO

Title: 000206876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19N3O2
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: -896.528411324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5255 -1.1237 -3.8610 4.3008

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4476 -122.6588 -109.9847 1.3834 -2.4423 0.8577

JOB |

Energies

Energy Value Units
SCF Done: -896.528403624 Eh
Zero-point correction 0.320913 Eh
Thermal correction to Energy 0.339067 Eh
Thermal correction to Enthalpy 0.340011 Eh
Thermal correction to Gibbs Free Energy 0.273965 Eh
Sum of electronic and zero-point Energies -896.207491 Eh
Sum of electronic and thermal Energies -896.189336 Eh
Sum of electronic and thermal Enthalpies -896.188392 Eh
Sum of electronic and thermal Free Energies -896.254439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6100 3.9702 0.3778 4.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7477 -108.9183 -122.6222 -1.9462 2.1229 -1.9582

Report data Creative Commons License
This HTML file Creative Commons License