GENERAL INFO

Title: 000044448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28737
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: -743.109030174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7490 -5.6795 -0.5067 5.9643

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8524 -94.7720 -84.8715 21.4141 2.6304 -0.7045

JOB |

Energies

Energy Value Units
SCF Done: -743.109081660 Eh
Zero-point correction 0.272247 Eh
Thermal correction to Energy 0.289543 Eh
Thermal correction to Enthalpy 0.290488 Eh
Thermal correction to Gibbs Free Energy 0.224286 Eh
Sum of electronic and zero-point Energies -742.836835 Eh
Sum of electronic and thermal Energies -742.819538 Eh
Sum of electronic and thermal Enthalpies -742.818594 Eh
Sum of electronic and thermal Free Energies -742.884796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0761 -5.5904 -0.0925 5.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1771 -97.7150 -84.7536 19.4809 1.0373 0.8926

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