GENERAL INFO

Title: 000065508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38486
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: -743.017256502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8134 -4.5825 -2.9260 6.1218

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7164 -99.9332 -96.4561 3.9447 -0.9536 -9.7144

JOB |

Energies

Energy Value Units
SCF Done: -743.017237914 Eh
Zero-point correction 0.272241 Eh
Thermal correction to Energy 0.289338 Eh
Thermal correction to Enthalpy 0.290282 Eh
Thermal correction to Gibbs Free Energy 0.225222 Eh
Sum of electronic and zero-point Energies -742.744997 Eh
Sum of electronic and thermal Energies -742.727900 Eh
Sum of electronic and thermal Enthalpies -742.726956 Eh
Sum of electronic and thermal Free Energies -742.792016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5201 -4.2782 3.5806 6.1216

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8080 -96.9135 -99.5523 -3.4807 -0.4597 9.4812

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