GENERAL INFO

Title: 000279897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O
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: -651.938387012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6190 -3.2827 -0.7461 5.7155

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8757 -97.5558 -87.8952 4.6650 -1.8645 0.7034

JOB |

Energies

Energy Value Units
SCF Done: -651.938386460 Eh
Zero-point correction 0.281259 Eh
Thermal correction to Energy 0.296471 Eh
Thermal correction to Enthalpy 0.297415 Eh
Thermal correction to Gibbs Free Energy 0.238552 Eh
Sum of electronic and zero-point Energies -651.657128 Eh
Sum of electronic and thermal Energies -651.641916 Eh
Sum of electronic and thermal Enthalpies -651.640971 Eh
Sum of electronic and thermal Free Energies -651.699834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5810 -3.3858 0.4678 5.7156

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1132 -96.4393 -89.3787 4.2299 -2.4751 3.4607

Report data Creative Commons License
This HTML file Creative Commons License