GENERAL INFO

Title: 000049114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -743.086464398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3927 -0.4581 -1.5891 4.6937

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6156 -86.5517 -99.8392 -7.3270 -3.2847 0.7253

JOB |

Energies

Energy Value Units
SCF Done: -743.086459847 Eh
Zero-point correction 0.270233 Eh
Thermal correction to Energy 0.287681 Eh
Thermal correction to Enthalpy 0.288626 Eh
Thermal correction to Gibbs Free Energy 0.223214 Eh
Sum of electronic and zero-point Energies -742.816227 Eh
Sum of electronic and thermal Energies -742.798778 Eh
Sum of electronic and thermal Enthalpies -742.797834 Eh
Sum of electronic and thermal Free Energies -742.863246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0882 1.1473 -2.0015 4.6942

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7685 -85.3289 -98.8132 -7.3752 3.4225 0.4838

Report data Creative Commons License
This HTML file Creative Commons License