GENERAL INFO

Title: 000228097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19N3O
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: -669.137978074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5091 -1.1819 -5.8201 5.9606

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4576 -90.4188 -92.9069 3.4658 19.0868 2.0182

JOB |

Energies

Energy Value Units
SCF Done: -669.138027878 Eh
Zero-point correction 0.288775 Eh
Thermal correction to Energy 0.305583 Eh
Thermal correction to Enthalpy 0.306527 Eh
Thermal correction to Gibbs Free Energy 0.244718 Eh
Sum of electronic and zero-point Energies -668.849253 Eh
Sum of electronic and thermal Energies -668.832445 Eh
Sum of electronic and thermal Enthalpies -668.831501 Eh
Sum of electronic and thermal Free Energies -668.893310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5697 3.3287 -4.9115 5.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9397 -92.0307 -90.9487 -11.9820 15.4167 0.5157

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