GENERAL INFO

Title: 000193611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 3 O 2
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: -743.024291893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4767 -3.2373 2.2488 9.3484

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7638 -88.4661 -100.0827 9.4142 -12.7013 -0.1971

JOB |

Energies

Energy Value Units
SCF Done: -743.024274359 Eh
Zero-point correction 0.271248 Eh
Thermal correction to Energy 0.288205 Eh
Thermal correction to Enthalpy 0.289149 Eh
Thermal correction to Gibbs Free Energy 0.224870 Eh
Sum of electronic and zero-point Energies -742.753026 Eh
Sum of electronic and thermal Energies -742.736070 Eh
Sum of electronic and thermal Enthalpies -742.735126 Eh
Sum of electronic and thermal Free Energies -742.799404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5104 3.8630 -0.1912 9.3481

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7139 -89.6089 -97.3162 -14.4601 4.7659 1.8628

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