GENERAL INFO

Title: 000252256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154417
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: -669.108255871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1710 -1.1672 1.1875 2.0356

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3573 -82.3287 -89.5805 2.8323 -0.2377 -5.3978

JOB |

Energies

Energy Value Units
SCF Done: -669.108267077 Eh
Zero-point correction 0.287594 Eh
Thermal correction to Energy 0.304480 Eh
Thermal correction to Enthalpy 0.305424 Eh
Thermal correction to Gibbs Free Energy 0.242243 Eh
Sum of electronic and zero-point Energies -668.820673 Eh
Sum of electronic and thermal Energies -668.803787 Eh
Sum of electronic and thermal Enthalpies -668.802843 Eh
Sum of electronic and thermal Free Energies -668.866024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0305 1.5358 0.8501 2.0355

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6818 -80.6284 -91.9642 3.1418 -0.1646 2.7726

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