GENERAL INFO

Title: 000043335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 N 2 O 3
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: -1115.03084464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3297 1.5087 0.0627 2.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1981 -151.3793 -151.8220 -5.6715 2.5549 -2.6737

JOB |

Energies

Energy Value Units
SCF Done: -1115.03081383 Eh
Zero-point correction 0.492235 Eh
Thermal correction to Energy 0.518337 Eh
Thermal correction to Enthalpy 0.519281 Eh
Thermal correction to Gibbs Free Energy 0.431688 Eh
Sum of electronic and zero-point Energies -1114.538578 Eh
Sum of electronic and thermal Energies -1114.512477 Eh
Sum of electronic and thermal Enthalpies -1114.511533 Eh
Sum of electronic and thermal Free Energies -1114.599126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3621 -1.2524 0.7926 2.0130

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2419 -149.1567 -154.2616 -6.5826 1.6179 1.2094

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