GENERAL INFO

Title: 000258982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21N3O
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: -784.525380012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5264 -1.1883 1.4092 2.3933

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4658 -99.5828 -107.9894 7.3250 -3.6471 -0.4847

JOB |

Energies

Energy Value Units
SCF Done: -784.525347964 Eh
Zero-point correction 0.332457 Eh
Thermal correction to Energy 0.349166 Eh
Thermal correction to Enthalpy 0.350110 Eh
Thermal correction to Gibbs Free Energy 0.288628 Eh
Sum of electronic and zero-point Energies -784.192891 Eh
Sum of electronic and thermal Energies -784.176182 Eh
Sum of electronic and thermal Enthalpies -784.175238 Eh
Sum of electronic and thermal Free Energies -784.236720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4972 1.3785 -1.2583 2.3927

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5811 -100.0531 -108.1632 -8.3622 2.5840 0.6901

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