GENERAL INFO

Title: 000211954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H28N2O5
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: -1377.05530806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5785 0.6518 -0.2787 0.9150

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7558 -170.3438 -172.3242 -3.6624 6.2139 -5.5211

JOB |

Energies

Energy Value Units
SCF Done: -1377.05524673 Eh
Zero-point correction 0.472037 Eh
Thermal correction to Energy 0.501627 Eh
Thermal correction to Enthalpy 0.502571 Eh
Thermal correction to Gibbs Free Energy 0.407453 Eh
Sum of electronic and zero-point Energies -1376.583210 Eh
Sum of electronic and thermal Energies -1376.553619 Eh
Sum of electronic and thermal Enthalpies -1376.552675 Eh
Sum of electronic and thermal Free Energies -1376.647794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5726 -0.6964 -0.1598 0.9156

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9944 -166.1567 -177.1872 6.6394 -0.9474 1.0448

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