GENERAL INFO

Title: 000115386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 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: -1152.84907164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7097 0.2828 -0.7638 1.8938

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.1504 -153.2195 -156.9520 12.3487 9.9746 -0.3073

JOB |

Energies

Energy Value Units
SCF Done: -1152.84896064 Eh
Zero-point correction 0.481444 Eh
Thermal correction to Energy 0.507093 Eh
Thermal correction to Enthalpy 0.508037 Eh
Thermal correction to Gibbs Free Energy 0.424044 Eh
Sum of electronic and zero-point Energies -1152.367516 Eh
Sum of electronic and thermal Energies -1152.341868 Eh
Sum of electronic and thermal Enthalpies -1152.340923 Eh
Sum of electronic and thermal Free Energies -1152.424917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7071 -0.4755 0.6693 1.8943

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.6255 -152.2655 -156.3745 -8.4260 -10.4743 1.0869

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