GENERAL INFO

Title: 000229499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16N2O
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: -498.459219411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7815 3.5591 -2.0395 4.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3306 -72.2164 -66.9874 7.8711 -3.0868 2.9154

JOB |

Energies

Energy Value Units
SCF Done: -498.459176083 Eh
Zero-point correction 0.235175 Eh
Thermal correction to Energy 0.246891 Eh
Thermal correction to Enthalpy 0.247835 Eh
Thermal correction to Gibbs Free Energy 0.197732 Eh
Sum of electronic and zero-point Energies -498.224001 Eh
Sum of electronic and thermal Energies -498.212285 Eh
Sum of electronic and thermal Enthalpies -498.211341 Eh
Sum of electronic and thermal Free Energies -498.261444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2791 -4.1093 1.5754 4.9561

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6643 -75.3236 -66.0836 -8.3687 1.7790 2.0690

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