GENERAL INFO

Title: 000110187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 N 2 O 5
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: -1108.20778796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1813 3.9124 -0.6168 6.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6109 -129.4149 -135.6516 -34.3191 5.9020 5.7496

JOB |

Energies

Energy Value Units
SCF Done: -1108.20772884 Eh
Zero-point correction 0.385083 Eh
Thermal correction to Energy 0.409240 Eh
Thermal correction to Enthalpy 0.410185 Eh
Thermal correction to Gibbs Free Energy 0.330259 Eh
Sum of electronic and zero-point Energies -1107.822646 Eh
Sum of electronic and thermal Energies -1107.798488 Eh
Sum of electronic and thermal Enthalpies -1107.797544 Eh
Sum of electronic and thermal Free Energies -1107.877470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6740 -4.5396 0.2790 6.5216

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4004 -138.5168 -134.7861 37.3398 -2.0775 2.9620

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