GENERAL INFO

Title: 000222045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H31NO2
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: -984.549822654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7513 -0.4924 2.2353 2.4091

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9629 -134.5017 -145.1737 3.5928 0.1719 2.5311

JOB |

Energies

Energy Value Units
SCF Done: -984.549812348 Eh
Zero-point correction 0.472096 Eh
Thermal correction to Energy 0.494849 Eh
Thermal correction to Enthalpy 0.495793 Eh
Thermal correction to Gibbs Free Energy 0.416945 Eh
Sum of electronic and zero-point Energies -984.077717 Eh
Sum of electronic and thermal Energies -984.054963 Eh
Sum of electronic and thermal Enthalpies -984.054019 Eh
Sum of electronic and thermal Free Energies -984.132867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7211 0.5857 -2.2230 2.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9395 -134.8647 -144.9931 -3.5993 -0.4155 2.8657

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