GENERAL INFO

Title: 000237722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23NO5
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: -1014.95491331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7402 2.8413 1.6433 4.2757

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1282 -116.8439 -126.6830 -3.0953 17.1422 -0.7175

JOB |

Energies

Energy Value Units
SCF Done: -1014.95491077 Eh
Zero-point correction 0.363509 Eh
Thermal correction to Energy 0.386043 Eh
Thermal correction to Enthalpy 0.386987 Eh
Thermal correction to Gibbs Free Energy 0.309043 Eh
Sum of electronic and zero-point Energies -1014.591401 Eh
Sum of electronic and thermal Energies -1014.568868 Eh
Sum of electronic and thermal Enthalpies -1014.567923 Eh
Sum of electronic and thermal Free Energies -1014.645867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0890 2.5834 -1.4349 4.2749

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4171 -118.6507 -126.7015 2.1275 17.0258 -0.5857

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