GENERAL INFO

Title: 000064500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40049
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: -1108.38106141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6926 -3.9016 4.0743 5.6835

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0974 -141.5308 -132.6670 1.6724 -5.2353 7.0061

JOB |

Energies

Energy Value Units
SCF Done: -1108.38087133 Eh
Zero-point correction 0.391540 Eh
Thermal correction to Energy 0.413556 Eh
Thermal correction to Enthalpy 0.414501 Eh
Thermal correction to Gibbs Free Energy 0.336964 Eh
Sum of electronic and zero-point Energies -1107.989331 Eh
Sum of electronic and thermal Energies -1107.967315 Eh
Sum of electronic and thermal Enthalpies -1107.966371 Eh
Sum of electronic and thermal Free Energies -1108.043907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7568 -2.0260 5.2559 5.6835

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0612 -135.0257 -139.0862 -0.5157 -5.3011 7.7470

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