GENERAL INFO

Title: 000286959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29NO6
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: -1321.97558666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3335 -3.8173 -0.6597 3.8882

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5440 -188.5814 -155.4682 -0.8167 -5.1064 -0.1889

JOB |

Energies

Energy Value Units
SCF Done: -1321.97555774 Eh
Zero-point correction 0.468969 Eh
Thermal correction to Energy 0.496374 Eh
Thermal correction to Enthalpy 0.497318 Eh
Thermal correction to Gibbs Free Energy 0.413730 Eh
Sum of electronic and zero-point Energies -1321.506589 Eh
Sum of electronic and thermal Energies -1321.479184 Eh
Sum of electronic and thermal Enthalpies -1321.478240 Eh
Sum of electronic and thermal Free Energies -1321.561828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2553 -3.7610 0.9527 3.8881

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8547 -188.5552 -155.3958 0.7495 -4.8292 2.6147

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