GENERAL INFO

Title: 000106199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 3 O 2
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: -819.190280938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1835 -2.5831 -0.1014 3.3839

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7423 -87.1032 -106.2827 20.7227 0.5580 -1.7941

JOB |

Energies

Energy Value Units
SCF Done: -819.190239668 Eh
Zero-point correction 0.281196 Eh
Thermal correction to Energy 0.299750 Eh
Thermal correction to Enthalpy 0.300694 Eh
Thermal correction to Gibbs Free Energy 0.232997 Eh
Sum of electronic and zero-point Energies -818.909044 Eh
Sum of electronic and thermal Energies -818.890490 Eh
Sum of electronic and thermal Enthalpies -818.889546 Eh
Sum of electronic and thermal Free Energies -818.957242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1249 -2.6079 0.3641 3.3837

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6874 -86.3212 -106.4908 -19.1868 2.3291 -0.0320

Report data Creative Commons License
This HTML file Creative Commons License