GENERAL INFO

Title: 000280419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17N3O
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: -667.953812504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3673 1.0930 5.6564 6.2284

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2414 -89.7283 -88.3456 -1.0875 -20.8376 -0.0739

JOB |

Energies

Energy Value Units
SCF Done: -667.953813228 Eh
Zero-point correction 0.272097 Eh
Thermal correction to Energy 0.285554 Eh
Thermal correction to Enthalpy 0.286498 Eh
Thermal correction to Gibbs Free Energy 0.231468 Eh
Sum of electronic and zero-point Energies -667.681716 Eh
Sum of electronic and thermal Energies -667.668259 Eh
Sum of electronic and thermal Enthalpies -667.667315 Eh
Sum of electronic and thermal Free Energies -667.722345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3683 -1.1877 5.6369 6.2285

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0037 -89.5857 -89.0420 -1.5979 20.7454 -0.5271

Report data Creative Commons License
This HTML file Creative Commons License