GENERAL INFO

Title: 000036471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 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: -1132.27669882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7830 0.6975 -5.1782 5.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4670 -143.1887 -156.2328 12.9332 6.3771 -1.8942

JOB |

Energies

Energy Value Units
SCF Done: -1132.27662354 Eh
Zero-point correction 0.421298 Eh
Thermal correction to Energy 0.445001 Eh
Thermal correction to Enthalpy 0.445945 Eh
Thermal correction to Gibbs Free Energy 0.363800 Eh
Sum of electronic and zero-point Energies -1131.855325 Eh
Sum of electronic and thermal Energies -1131.831622 Eh
Sum of electronic and thermal Enthalpies -1131.830678 Eh
Sum of electronic and thermal Free Energies -1131.912823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1055 -0.5118 -5.1401 5.2825

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6356 -149.7207 -154.5141 12.9416 3.6027 -4.3095

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