GENERAL INFO

Title: 000210779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28N2O
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: -886.195570983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6065 1.6828 -0.5623 2.3935

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6347 -125.9027 -119.9236 -11.8753 4.9906 -0.3983

JOB |

Energies

Energy Value Units
SCF Done: -886.195608920 Eh
Zero-point correction 0.430475 Eh
Thermal correction to Energy 0.450726 Eh
Thermal correction to Enthalpy 0.451670 Eh
Thermal correction to Gibbs Free Energy 0.380268 Eh
Sum of electronic and zero-point Energies -885.765134 Eh
Sum of electronic and thermal Energies -885.744883 Eh
Sum of electronic and thermal Enthalpies -885.743939 Eh
Sum of electronic and thermal Free Energies -885.815341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4665 1.8010 -0.5761 2.3929

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2773 -128.2305 -119.8676 -13.3126 4.9608 0.0789

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