GENERAL INFO

Title: 000233346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22N2O
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: -578.165599325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8737 0.9382 -0.9429 2.2979

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7281 -78.9955 -83.2328 5.8032 -7.9686 0.7706

JOB |

Energies

Energy Value Units
SCF Done: -578.165497168 Eh
Zero-point correction 0.313329 Eh
Thermal correction to Energy 0.328710 Eh
Thermal correction to Enthalpy 0.329654 Eh
Thermal correction to Gibbs Free Energy 0.271200 Eh
Sum of electronic and zero-point Energies -577.852168 Eh
Sum of electronic and thermal Energies -577.836788 Eh
Sum of electronic and thermal Enthalpies -577.835843 Eh
Sum of electronic and thermal Free Energies -577.894297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9005 -0.9432 -0.8822 2.2978

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0806 -78.8368 -83.0418 5.8878 7.6142 -0.7776

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