GENERAL INFO

Title: 000259600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N2O5
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: -1107.18601089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3178 -0.7889 2.1443 4.8850

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6805 -134.8908 -135.9118 6.1096 -13.7929 9.8825

JOB |

Energies

Energy Value Units
SCF Done: -1107.18589870 Eh
Zero-point correction 0.364932 Eh
Thermal correction to Energy 0.388843 Eh
Thermal correction to Enthalpy 0.389787 Eh
Thermal correction to Gibbs Free Energy 0.307625 Eh
Sum of electronic and zero-point Energies -1106.820967 Eh
Sum of electronic and thermal Energies -1106.797056 Eh
Sum of electronic and thermal Enthalpies -1106.796112 Eh
Sum of electronic and thermal Free Energies -1106.878273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5315 -0.5519 1.7379 4.8846

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9917 -128.1219 -139.5131 -0.1173 15.9856 -4.8088

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