GENERAL INFO

Title: 000038183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1024.00275099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.7347 -0.7988 -2.5905 14.9820

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2886 -126.0019 -133.6249 6.8233 -2.2895 0.1966

JOB |

Energies

Energy Value Units
SCF Done: -1024.00272703 Eh
Zero-point correction 0.497681 Eh
Thermal correction to Energy 0.522710 Eh
Thermal correction to Enthalpy 0.523655 Eh
Thermal correction to Gibbs Free Energy 0.440899 Eh
Sum of electronic and zero-point Energies -1023.505046 Eh
Sum of electronic and thermal Energies -1023.480017 Eh
Sum of electronic and thermal Enthalpies -1023.479072 Eh
Sum of electronic and thermal Free Energies -1023.561828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3527 0.1362 2.4971 13.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7779 -126.5916 -133.8625 -1.4955 -2.6125 -0.8650

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