GENERAL INFO

Title: 000046111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 2 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: -766.325871715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9793 0.2539 -1.2998 1.6471

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7531 -97.4735 -104.5496 1.9298 8.4848 3.4163

JOB |

Energies

Energy Value Units
SCF Done: -766.325861015 Eh
Zero-point correction 0.311085 Eh
Thermal correction to Energy 0.329736 Eh
Thermal correction to Enthalpy 0.330680 Eh
Thermal correction to Gibbs Free Energy 0.263368 Eh
Sum of electronic and zero-point Energies -766.014776 Eh
Sum of electronic and thermal Energies -765.996125 Eh
Sum of electronic and thermal Enthalpies -765.995181 Eh
Sum of electronic and thermal Free Energies -766.062493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0244 0.2574 1.2639 1.6471

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9504 -97.4061 -105.2498 -1.5940 7.4978 -2.9054

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