GENERAL INFO

Title: 000202864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1079.13851513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4210 -4.7293 -2.7818 5.5029

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6393 -143.9857 -155.1218 -11.4881 -2.2123 -0.3652

JOB |

Energies

Energy Value Units
SCF Done: -1079.13846425 Eh
Zero-point correction 0.515900 Eh
Thermal correction to Energy 0.542602 Eh
Thermal correction to Enthalpy 0.543546 Eh
Thermal correction to Gibbs Free Energy 0.453592 Eh
Sum of electronic and zero-point Energies -1078.622565 Eh
Sum of electronic and thermal Energies -1078.595862 Eh
Sum of electronic and thermal Enthalpies -1078.594918 Eh
Sum of electronic and thermal Free Energies -1078.684872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9574 -3.2589 3.3039 5.5029

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2332 -132.7610 -155.8078 0.4856 -3.0447 -2.5230

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