GENERAL INFO

Title: 000292449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22N2O5
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: -993.016597352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5162 0.6556 -0.4384 5.5722

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2891 -113.0999 -115.9630 -1.6643 3.7490 -5.1953

JOB |

Energies

Energy Value Units
SCF Done: -993.016480172 Eh
Zero-point correction 0.346118 Eh
Thermal correction to Energy 0.368621 Eh
Thermal correction to Enthalpy 0.369565 Eh
Thermal correction to Gibbs Free Energy 0.291461 Eh
Sum of electronic and zero-point Energies -992.670362 Eh
Sum of electronic and thermal Energies -992.647859 Eh
Sum of electronic and thermal Enthalpies -992.646915 Eh
Sum of electronic and thermal Free Energies -992.725019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5116 -0.1424 0.8093 5.5725

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5722 -113.2277 -115.6535 3.1252 -3.6915 -4.9547

Report data Creative Commons License
This HTML file Creative Commons License