GENERAL INFO

Title: 000219820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128597
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: -669.115147803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5127 3.8910 4.5043 5.9742

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6413 -92.4779 -88.8436 11.8501 24.4773 -0.4694

JOB |

Energies

Energy Value Units
SCF Done: -669.115173186 Eh
Zero-point correction 0.285164 Eh
Thermal correction to Energy 0.302967 Eh
Thermal correction to Enthalpy 0.303911 Eh
Thermal correction to Gibbs Free Energy 0.236824 Eh
Sum of electronic and zero-point Energies -668.830009 Eh
Sum of electronic and thermal Energies -668.812206 Eh
Sum of electronic and thermal Enthalpies -668.811262 Eh
Sum of electronic and thermal Free Energies -668.878349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2576 3.7885 -4.6125 5.9745

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8224 -91.9117 -92.5723 -11.5379 23.5837 1.1140

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