GENERAL INFO

Title: 000257067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20N2O
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: -577.048204992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1100 0.9784 0.8863 5.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2191 -78.9490 -75.2913 1.2697 3.3565 -4.0057

JOB |

Energies

Energy Value Units
SCF Done: -577.048183295 Eh
Zero-point correction 0.292934 Eh
Thermal correction to Energy 0.307818 Eh
Thermal correction to Enthalpy 0.308762 Eh
Thermal correction to Gibbs Free Energy 0.251211 Eh
Sum of electronic and zero-point Energies -576.755249 Eh
Sum of electronic and thermal Energies -576.740366 Eh
Sum of electronic and thermal Enthalpies -576.739421 Eh
Sum of electronic and thermal Free Energies -576.796973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1797 -0.5835 0.8299 5.2781

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3186 -79.3012 -74.8375 -0.9586 -3.7144 3.4241

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