GENERAL INFO

Title: 000176205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106848
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: -1108.31843139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9703 3.6003 -3.7722 5.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9007 -125.4158 -122.1307 0.6410 2.5458 3.6279

JOB |

Energies

Energy Value Units
SCF Done: -1108.31855370 Eh
Zero-point correction 0.384861 Eh
Thermal correction to Energy 0.410630 Eh
Thermal correction to Enthalpy 0.411575 Eh
Thermal correction to Gibbs Free Energy 0.325364 Eh
Sum of electronic and zero-point Energies -1107.933692 Eh
Sum of electronic and thermal Energies -1107.907923 Eh
Sum of electronic and thermal Enthalpies -1107.906979 Eh
Sum of electronic and thermal Free Energies -1107.993190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8500 1.9225 4.3879 5.5743

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3435 -120.2689 -127.7076 -2.3875 0.8685 -1.8199

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