GENERAL INFO

Title: 000281987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23NO5
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: -1167.15180625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3691 -2.7438 1.8491 4.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8799 -151.5072 -148.5342 -13.7188 8.7128 9.1237

JOB |

Energies

Energy Value Units
SCF Done: -1167.15178825 Eh
Zero-point correction 0.388467 Eh
Thermal correction to Energy 0.412500 Eh
Thermal correction to Enthalpy 0.413444 Eh
Thermal correction to Gibbs Free Energy 0.335907 Eh
Sum of electronic and zero-point Energies -1166.763322 Eh
Sum of electronic and thermal Energies -1166.739289 Eh
Sum of electronic and thermal Enthalpies -1166.738344 Eh
Sum of electronic and thermal Free Energies -1166.815882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3335 -2.8738 1.6896 4.0692

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3924 -152.8425 -147.7237 -12.2881 9.9944 9.1274

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