GENERAL INFO

Title: 000086771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1074.23285886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0159 -4.3089 0.0398 4.3091

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0919 -136.3308 -154.9560 -0.1547 -27.0043 -0.0720

JOB |

Energies

Energy Value Units
SCF Done: -1074.23277672 Eh
Zero-point correction 0.423969 Eh
Thermal correction to Energy 0.448960 Eh
Thermal correction to Enthalpy 0.449904 Eh
Thermal correction to Gibbs Free Energy 0.363785 Eh
Sum of electronic and zero-point Energies -1073.808808 Eh
Sum of electronic and thermal Energies -1073.783817 Eh
Sum of electronic and thermal Enthalpies -1073.782873 Eh
Sum of electronic and thermal Free Energies -1073.868992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 -4.3087 0.0243 4.3088

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5073 -135.7165 -148.5348 -0.1271 -25.0929 -0.0564

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