GENERAL INFO

Title: 000243812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147406
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: -1018.82211402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5901 1.5050 0.8560 3.1155

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3119 -134.6577 -150.7156 -6.0112 -4.8531 -2.0431

JOB |

Energies

Energy Value Units
SCF Done: -1018.82212657 Eh
Zero-point correction 0.476400 Eh
Thermal correction to Energy 0.502738 Eh
Thermal correction to Enthalpy 0.503682 Eh
Thermal correction to Gibbs Free Energy 0.416326 Eh
Sum of electronic and zero-point Energies -1018.345726 Eh
Sum of electronic and thermal Energies -1018.319389 Eh
Sum of electronic and thermal Enthalpies -1018.318445 Eh
Sum of electronic and thermal Free Energies -1018.405800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5554 1.5538 0.8732 3.1155

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6681 -134.5726 -150.7683 -4.7836 -4.5807 -1.8299

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