GENERAL INFO

Title: 000217611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N3O
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: -707.105902855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9289 2.0787 -1.2683 2.6062

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3616 -90.9255 -94.9427 -0.7940 -2.3742 -1.4701

JOB |

Energies

Energy Value Units
SCF Done: -707.105888743 Eh
Zero-point correction 0.293108 Eh
Thermal correction to Energy 0.310126 Eh
Thermal correction to Enthalpy 0.311070 Eh
Thermal correction to Gibbs Free Energy 0.249311 Eh
Sum of electronic and zero-point Energies -706.812780 Eh
Sum of electronic and thermal Energies -706.795763 Eh
Sum of electronic and thermal Enthalpies -706.794819 Eh
Sum of electronic and thermal Free Energies -706.856578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0356 -1.9679 -1.3602 2.6068

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7614 -90.8342 -94.7796 -0.7671 2.4275 1.2779

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