GENERAL INFO

Title: 000224731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H31N3O
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: -1018.80262826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6849 -0.8172 1.5122 4.9903

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6684 -138.0172 -147.8554 -4.6069 5.5665 0.8988

JOB |

Energies

Energy Value Units
SCF Done: -1018.80248980 Eh
Zero-point correction 0.473938 Eh
Thermal correction to Energy 0.499623 Eh
Thermal correction to Enthalpy 0.500567 Eh
Thermal correction to Gibbs Free Energy 0.416323 Eh
Sum of electronic and zero-point Energies -1018.328552 Eh
Sum of electronic and thermal Energies -1018.302867 Eh
Sum of electronic and thermal Enthalpies -1018.301922 Eh
Sum of electronic and thermal Free Energies -1018.386167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6945 0.6181 1.5758 4.9904

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9290 -137.8338 -148.0550 -3.8951 -6.6195 0.2372

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