GENERAL INFO

Title: 000224811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H31N3O2
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: -1093.94265457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8540 0.5238 -0.2026 1.9372

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4801 -145.3158 -142.8715 -7.7957 -3.7108 0.9260

JOB |

Energies

Energy Value Units
SCF Done: -1093.94262964 Eh
Zero-point correction 0.480160 Eh
Thermal correction to Energy 0.507009 Eh
Thermal correction to Enthalpy 0.507953 Eh
Thermal correction to Gibbs Free Energy 0.419573 Eh
Sum of electronic and zero-point Energies -1093.462470 Eh
Sum of electronic and thermal Energies -1093.435621 Eh
Sum of electronic and thermal Enthalpies -1093.434677 Eh
Sum of electronic and thermal Free Energies -1093.523057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7175 0.8698 0.2195 1.9377

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3234 -144.2348 -144.8832 0.0621 -8.6727 0.3859

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