GENERAL INFO

Title: 000258607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22N2O2
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: -691.462105157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8845 -0.7055 -1.5813 4.2530

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2889 -93.5931 -106.2722 5.1326 7.7464 -6.1111

JOB |

Energies

Energy Value Units
SCF Done: -691.461996637 Eh
Zero-point correction 0.323028 Eh
Thermal correction to Energy 0.340697 Eh
Thermal correction to Enthalpy 0.341641 Eh
Thermal correction to Gibbs Free Energy 0.274263 Eh
Sum of electronic and zero-point Energies -691.138968 Eh
Sum of electronic and thermal Energies -691.121300 Eh
Sum of electronic and thermal Enthalpies -691.120356 Eh
Sum of electronic and thermal Free Energies -691.187734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9784 -1.4630 -0.3486 4.2532

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4404 -106.2039 -91.4215 -9.0087 -2.3550 -2.2774

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