GENERAL INFO

Title: 000052145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 2 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -691.565504573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9551 2.8551 -1.7275 10.4995

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.3272 -81.2602 -90.9468 -0.8160 -0.7962 -1.8380

JOB |

Energies

Energy Value Units
SCF Done: -691.565507243 Eh
Zero-point correction 0.322835 Eh
Thermal correction to Energy 0.339769 Eh
Thermal correction to Enthalpy 0.340713 Eh
Thermal correction to Gibbs Free Energy 0.277378 Eh
Sum of electronic and zero-point Energies -691.242672 Eh
Sum of electronic and thermal Energies -691.225738 Eh
Sum of electronic and thermal Enthalpies -691.224794 Eh
Sum of electronic and thermal Free Energies -691.288130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8016 2.9793 1.7819 9.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8081 -81.1152 -90.9246 0.3592 -0.9858 1.9899

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