GENERAL INFO

Title: 000119040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1 O 6
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: -1206.65326654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5457 1.4245 1.3926 4.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6947 -139.3720 -148.5414 -1.4109 8.7437 8.6372

JOB |

Energies

Energy Value Units
SCF Done: -1206.65321561 Eh
Zero-point correction 0.429394 Eh
Thermal correction to Energy 0.454468 Eh
Thermal correction to Enthalpy 0.455412 Eh
Thermal correction to Gibbs Free Energy 0.377497 Eh
Sum of electronic and zero-point Energies -1206.223822 Eh
Sum of electronic and thermal Energies -1206.198747 Eh
Sum of electronic and thermal Enthalpies -1206.197803 Eh
Sum of electronic and thermal Free Energies -1206.275718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6356 -1.3317 1.2421 4.0662

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1038 -137.8102 -150.1874 -1.9764 -8.2426 -8.1101

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