GENERAL INFO

Title: 000289235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H25NO5
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: -1016.18792865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9713 2.9828 -1.3518 3.8224

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0100 -113.5183 -125.2751 3.8629 0.0475 7.7368

JOB |

Energies

Energy Value Units
SCF Done: -1016.18781937 Eh
Zero-point correction 0.382916 Eh
Thermal correction to Energy 0.406787 Eh
Thermal correction to Enthalpy 0.407731 Eh
Thermal correction to Gibbs Free Energy 0.327051 Eh
Sum of electronic and zero-point Energies -1015.804903 Eh
Sum of electronic and thermal Energies -1015.781032 Eh
Sum of electronic and thermal Enthalpies -1015.780088 Eh
Sum of electronic and thermal Free Energies -1015.860768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1099 -3.3778 1.7878 3.8233

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6054 -112.4077 -127.8426 5.1371 3.1044 2.2574

Report data Creative Commons License
This HTML file Creative Commons License