GENERAL INFO

Title: 000156153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 33 N 3 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: -1170.32855827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3466 0.0830 3.8145 4.0460

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4530 -162.0539 -156.5410 8.9889 -13.3250 -7.0742

JOB |

Energies

Energy Value Units
SCF Done: -1170.32848803 Eh
Zero-point correction 0.507150 Eh
Thermal correction to Energy 0.535653 Eh
Thermal correction to Enthalpy 0.536597 Eh
Thermal correction to Gibbs Free Energy 0.444455 Eh
Sum of electronic and zero-point Energies -1169.821338 Eh
Sum of electronic and thermal Energies -1169.792835 Eh
Sum of electronic and thermal Enthalpies -1169.791891 Eh
Sum of electronic and thermal Free Energies -1169.884033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4275 -0.2047 -3.7803 4.0460

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9885 -161.6498 -158.7099 -7.6808 -11.9314 7.0737

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