GENERAL INFO

Title: 000285962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18N2O2
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: -689.038540211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3362 0.7879 0.0063 1.5512

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5848 -91.3686 -87.1770 -0.1960 0.0083 -0.0197

JOB |

Energies

Energy Value Units
SCF Done: -689.038507112 Eh
Zero-point correction 0.285001 Eh
Thermal correction to Energy 0.298159 Eh
Thermal correction to Enthalpy 0.299103 Eh
Thermal correction to Gibbs Free Energy 0.245942 Eh
Sum of electronic and zero-point Energies -688.753506 Eh
Sum of electronic and thermal Energies -688.740348 Eh
Sum of electronic and thermal Enthalpies -688.739404 Eh
Sum of electronic and thermal Free Energies -688.792565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2947 -0.8547 0.0034 1.5514

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3785 -91.4027 -87.1771 -0.4161 -0.0079 0.0049

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