GENERAL INFO

Title: 000044446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28725
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: -743.109858748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8052 -5.6671 0.5323 5.9715

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2445 -94.0521 -85.1967 20.6594 -4.3805 3.0026

JOB |

Energies

Energy Value Units
SCF Done: -743.109768645 Eh
Zero-point correction 0.272293 Eh
Thermal correction to Energy 0.289526 Eh
Thermal correction to Enthalpy 0.290471 Eh
Thermal correction to Gibbs Free Energy 0.225164 Eh
Sum of electronic and zero-point Energies -742.837476 Eh
Sum of electronic and thermal Energies -742.820242 Eh
Sum of electronic and thermal Enthalpies -742.819298 Eh
Sum of electronic and thermal Free Energies -742.884605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0704 5.4338 1.3593 5.9717

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7423 -94.6063 -87.5591 17.6971 7.0349 -5.9411

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