GENERAL INFO

Title: 000130652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 N 1 O 3
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: -1135.83401713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7949 -2.9105 0.4696 7.4069

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2244 -146.4347 -160.8947 -18.2099 0.9683 -2.0357

JOB |

Energies

Energy Value Units
SCF Done: -1135.83399692 Eh
Zero-point correction 0.479141 Eh
Thermal correction to Energy 0.507963 Eh
Thermal correction to Enthalpy 0.508907 Eh
Thermal correction to Gibbs Free Energy 0.417002 Eh
Sum of electronic and zero-point Energies -1135.354856 Eh
Sum of electronic and thermal Energies -1135.326034 Eh
Sum of electronic and thermal Enthalpies -1135.325089 Eh
Sum of electronic and thermal Free Energies -1135.416995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7746 -2.9519 -0.4997 7.4066

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.1440 -146.8284 -161.0334 18.8322 1.3155 1.3539

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