GENERAL INFO

Title: 000040992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 36 N 1 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -987.389279355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.7118 1.9289 1.9121 14.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3921 -128.0769 -131.0141 -7.0551 -7.0094 -2.7578

JOB |

Energies

Energy Value Units
SCF Done: -987.389397616 Eh
Zero-point correction 0.533667 Eh
Thermal correction to Energy 0.557457 Eh
Thermal correction to Enthalpy 0.558401 Eh
Thermal correction to Gibbs Free Energy 0.479592 Eh
Sum of electronic and zero-point Energies -986.855731 Eh
Sum of electronic and thermal Energies -986.831941 Eh
Sum of electronic and thermal Enthalpies -986.830997 Eh
Sum of electronic and thermal Free Energies -986.909806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0375 1.3607 -1.5332 14.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5149 -125.9953 -133.6661 6.1394 -3.7546 0.0376

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