GENERAL INFO

Title: 000057741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 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: -1036.53039353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5242 2.6638 -1.4351 4.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8383 -129.0498 -140.0189 -12.2444 4.9941 -5.7620

JOB |

Energies

Energy Value Units
SCF Done: -1036.53028914 Eh
Zero-point correction 0.435448 Eh
Thermal correction to Energy 0.459289 Eh
Thermal correction to Enthalpy 0.460233 Eh
Thermal correction to Gibbs Free Energy 0.378647 Eh
Sum of electronic and zero-point Energies -1036.094842 Eh
Sum of electronic and thermal Energies -1036.071000 Eh
Sum of electronic and thermal Enthalpies -1036.070056 Eh
Sum of electronic and thermal Free Energies -1036.151642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2486 3.2893 0.4531 4.6452

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8501 -122.9829 -142.3812 17.6839 -2.9753 0.2902

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