GENERAL INFO

Title: 000228047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23NO6
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: -1090.14195877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4488 -3.2808 1.1488 3.7660

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5295 -133.7276 -130.6226 -6.3218 1.7180 3.5632

JOB |

Energies

Energy Value Units
SCF Done: -1090.14187773 Eh
Zero-point correction 0.368958 Eh
Thermal correction to Energy 0.392131 Eh
Thermal correction to Enthalpy 0.393076 Eh
Thermal correction to Gibbs Free Energy 0.313173 Eh
Sum of electronic and zero-point Energies -1089.772920 Eh
Sum of electronic and thermal Energies -1089.749746 Eh
Sum of electronic and thermal Enthalpies -1089.748802 Eh
Sum of electronic and thermal Free Energies -1089.828705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2451 -1.2323 -2.7599 3.7652

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2901 -129.4422 -133.4326 3.6662 4.6214 -0.9735

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