GENERAL INFO

Title: 000235662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25NO4
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: -1017.08934546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7996 -3.2804 1.2458 5.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3067 -133.2480 -133.3539 -11.2398 -5.4434 -6.4120

JOB |

Energies

Energy Value Units
SCF Done: -1017.08925358 Eh
Zero-point correction 0.390605 Eh
Thermal correction to Energy 0.414065 Eh
Thermal correction to Enthalpy 0.415010 Eh
Thermal correction to Gibbs Free Energy 0.334418 Eh
Sum of electronic and zero-point Energies -1016.698649 Eh
Sum of electronic and thermal Energies -1016.675188 Eh
Sum of electronic and thermal Enthalpies -1016.674244 Eh
Sum of electronic and thermal Free Energies -1016.754836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6019 3.6155 -1.0498 5.9457

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2265 -133.7579 -134.1894 12.9046 5.4863 -6.4662

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