GENERAL INFO

Title: 000031925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 33 N 3 O 1
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: -1058.01727229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3074 -1.0278 -0.7375 1.3018

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4606 -158.4864 -147.3114 11.7004 6.6734 1.3385

JOB |

Energies

Energy Value Units
SCF Done: -1058.01727034 Eh
Zero-point correction 0.510182 Eh
Thermal correction to Energy 0.533480 Eh
Thermal correction to Enthalpy 0.534424 Eh
Thermal correction to Gibbs Free Energy 0.453875 Eh
Sum of electronic and zero-point Energies -1057.507089 Eh
Sum of electronic and thermal Energies -1057.483790 Eh
Sum of electronic and thermal Enthalpies -1057.482846 Eh
Sum of electronic and thermal Free Energies -1057.563396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2793 -1.0189 0.7603 1.3016

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0645 -158.3951 -146.9197 -11.4615 6.5315 -1.5062

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