GENERAL INFO

Title: 000286309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H29N3O4
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: -1357.33643695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9986 -0.6717 0.0157 3.0729

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2727 -167.0314 -185.6359 -4.3149 -1.5382 -3.4540

JOB |

Energies

Energy Value Units
SCF Done: -1357.33636444 Eh
Zero-point correction 0.490061 Eh
Thermal correction to Energy 0.516361 Eh
Thermal correction to Enthalpy 0.517306 Eh
Thermal correction to Gibbs Free Energy 0.431538 Eh
Sum of electronic and zero-point Energies -1356.846304 Eh
Sum of electronic and thermal Energies -1356.820003 Eh
Sum of electronic and thermal Enthalpies -1356.819059 Eh
Sum of electronic and thermal Free Energies -1356.904827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0723 -0.0361 0.0524 3.0729

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0475 -164.4850 -185.7365 -6.9311 -2.6342 -2.3707

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