GENERAL INFO

Title: 000129316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 35 N 1 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: -1063.08781588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5050 2.3596 -1.0315 2.6243

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7463 -157.5798 -151.6130 -2.4020 -1.4283 -2.9816

JOB |

Energies

Energy Value Units
SCF Done: -1063.08758663 Eh
Zero-point correction 0.527800 Eh
Thermal correction to Energy 0.552830 Eh
Thermal correction to Enthalpy 0.553774 Eh
Thermal correction to Gibbs Free Energy 0.472434 Eh
Sum of electronic and zero-point Energies -1062.559786 Eh
Sum of electronic and thermal Energies -1062.534757 Eh
Sum of electronic and thermal Enthalpies -1062.533812 Eh
Sum of electronic and thermal Free Energies -1062.615152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4781 2.1619 -1.4090 2.6244

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6286 -158.2472 -150.7825 -3.0878 -0.7207 -1.9264

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