GENERAL INFO

Title: 000291913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H25NO5
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: -1054.21672546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3143 -1.2065 0.1125 1.2519

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0303 -120.9023 -134.5401 -8.4156 0.1602 -3.1376

JOB |

Energies

Energy Value Units
SCF Done: -1054.21664715 Eh
Zero-point correction 0.388881 Eh
Thermal correction to Energy 0.413897 Eh
Thermal correction to Enthalpy 0.414842 Eh
Thermal correction to Gibbs Free Energy 0.329839 Eh
Sum of electronic and zero-point Energies -1053.827766 Eh
Sum of electronic and thermal Energies -1053.802750 Eh
Sum of electronic and thermal Enthalpies -1053.801806 Eh
Sum of electronic and thermal Free Energies -1053.886808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0601 1.2339 0.2026 1.2518

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3602 -122.6426 -135.0793 0.6524 3.4150 -0.1594

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