GENERAL INFO

Title: 000222714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N2O
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: -768.502325011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5368 -2.8986 -0.5173 3.8865

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0451 -120.4056 -104.4690 -0.5737 -2.7998 0.5067

JOB |

Energies

Energy Value Units
SCF Done: -768.502288111 Eh
Zero-point correction 0.345156 Eh
Thermal correction to Energy 0.361765 Eh
Thermal correction to Enthalpy 0.362709 Eh
Thermal correction to Gibbs Free Energy 0.299299 Eh
Sum of electronic and zero-point Energies -768.157132 Eh
Sum of electronic and thermal Energies -768.140523 Eh
Sum of electronic and thermal Enthalpies -768.139579 Eh
Sum of electronic and thermal Free Energies -768.202989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3542 -3.0740 -0.3359 3.8864

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0778 -119.3418 -104.5339 2.0794 -3.1589 0.8777

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