GENERAL INFO

Title: 000128317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 N 3 O 1
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: -594.238306282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9194 -3.8187 -3.3929 5.8836

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3094 -88.7679 -84.3701 6.6922 2.9888 -0.8223

JOB |

Energies

Energy Value Units
SCF Done: -594.238287223 Eh
Zero-point correction 0.301179 Eh
Thermal correction to Energy 0.318450 Eh
Thermal correction to Enthalpy 0.319394 Eh
Thermal correction to Gibbs Free Energy 0.254148 Eh
Sum of electronic and zero-point Energies -593.937108 Eh
Sum of electronic and thermal Energies -593.919838 Eh
Sum of electronic and thermal Enthalpies -593.918893 Eh
Sum of electronic and thermal Free Energies -593.984139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9198 -3.7030 3.5185 5.8837

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3126 -89.1890 -84.6785 -6.7631 3.3376 1.3246

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