GENERAL INFO

Title: 000209994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 1 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: -1096.38279470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7283 0.6980 0.7827 2.0216

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9338 -145.9907 -152.5918 3.4779 6.3055 -5.0757

JOB |

Energies

Energy Value Units
SCF Done: -1096.38282229 Eh
Zero-point correction 0.446508 Eh
Thermal correction to Energy 0.468930 Eh
Thermal correction to Enthalpy 0.469874 Eh
Thermal correction to Gibbs Free Energy 0.392796 Eh
Sum of electronic and zero-point Energies -1095.936314 Eh
Sum of electronic and thermal Energies -1095.913893 Eh
Sum of electronic and thermal Enthalpies -1095.912948 Eh
Sum of electronic and thermal Free Energies -1095.990026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8714 -0.0800 -0.7637 2.0228

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8880 -142.1859 -151.9240 -5.4725 7.6413 2.5083

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