GENERAL INFO

Title: 000224520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130966
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: -1093.94610800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8347 1.7505 1.4747 3.6434

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2861 -137.7726 -154.6657 6.7924 2.8502 -0.2004

JOB |

Energies

Energy Value Units
SCF Done: -1093.94614054 Eh
Zero-point correction 0.478550 Eh
Thermal correction to Energy 0.505705 Eh
Thermal correction to Enthalpy 0.506649 Eh
Thermal correction to Gibbs Free Energy 0.418309 Eh
Sum of electronic and zero-point Energies -1093.467590 Eh
Sum of electronic and thermal Energies -1093.440435 Eh
Sum of electronic and thermal Enthalpies -1093.439491 Eh
Sum of electronic and thermal Free Energies -1093.527832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7672 -1.4393 1.8835 3.6437

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4893 -138.7520 -154.4603 6.8112 -4.9657 -2.9645

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