GENERAL INFO

Title: 000013969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9632
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: -1108.40921079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0365 1.7046 -1.0586 2.2584

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5272 -135.7806 -136.8375 2.2760 -2.9262 -1.5106

JOB |

Energies

Energy Value Units
SCF Done: -1108.40922956 Eh
Zero-point correction 0.388523 Eh
Thermal correction to Energy 0.412444 Eh
Thermal correction to Enthalpy 0.413388 Eh
Thermal correction to Gibbs Free Energy 0.331058 Eh
Sum of electronic and zero-point Energies -1108.020706 Eh
Sum of electronic and thermal Energies -1107.996785 Eh
Sum of electronic and thermal Enthalpies -1107.995841 Eh
Sum of electronic and thermal Free Energies -1108.078172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9657 1.8877 0.7778 2.2585

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6751 -135.4048 -137.1755 -1.4345 -2.8900 1.5133

Report data Creative Commons License
This HTML file Creative Commons License