GENERAL INFO

Title: 000262476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20N2O
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: -615.061914138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0480 3.1989 -1.7631 3.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7338 -92.4374 -86.6049 -2.8133 -0.2474 1.5827

JOB |

Energies

Energy Value Units
SCF Done: -615.061825158 Eh
Zero-point correction 0.297524 Eh
Thermal correction to Energy 0.312515 Eh
Thermal correction to Enthalpy 0.313460 Eh
Thermal correction to Gibbs Free Energy 0.254786 Eh
Sum of electronic and zero-point Energies -614.764301 Eh
Sum of electronic and thermal Energies -614.749310 Eh
Sum of electronic and thermal Enthalpies -614.748366 Eh
Sum of electronic and thermal Free Energies -614.807040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1796 3.6427 0.1908 3.6521

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8096 -92.2837 -86.5473 3.0348 -0.9374 1.7409

Report data Creative Commons License
This HTML file Creative Commons License