GENERAL INFO

Title: 000108266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 37 N 1 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: -987.230372621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6680 3.0339 -1.2625 3.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3287 -131.3726 -134.5536 -4.2912 3.9144 9.9477

JOB |

Energies

Energy Value Units
SCF Done: -987.230347067 Eh
Zero-point correction 0.525568 Eh
Thermal correction to Energy 0.554825 Eh
Thermal correction to Enthalpy 0.555769 Eh
Thermal correction to Gibbs Free Energy 0.461148 Eh
Sum of electronic and zero-point Energies -986.704779 Eh
Sum of electronic and thermal Energies -986.675522 Eh
Sum of electronic and thermal Enthalpies -986.674578 Eh
Sum of electronic and thermal Free Energies -986.769199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6920 2.9837 1.3652 3.3534

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1786 -130.8804 -135.2750 4.3757 4.0467 -9.9317

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