GENERAL INFO

Title: 000235943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18N2O
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: -613.836421286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3586 -2.7493 -0.7438 2.8706

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6487 -87.2073 -85.2935 -4.3511 -0.5838 -1.3137

JOB |

Energies

Energy Value Units
SCF Done: -613.836445223 Eh
Zero-point correction 0.274228 Eh
Thermal correction to Energy 0.289405 Eh
Thermal correction to Enthalpy 0.290349 Eh
Thermal correction to Gibbs Free Energy 0.231657 Eh
Sum of electronic and zero-point Energies -613.562217 Eh
Sum of electronic and thermal Energies -613.547040 Eh
Sum of electronic and thermal Enthalpies -613.546096 Eh
Sum of electronic and thermal Free Energies -613.604788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3078 -2.7202 -0.8641 2.8707

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9168 -86.6735 -85.5062 -3.8943 -0.6326 -1.4644

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