GENERAL INFO

Title: 000127622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 N 2 O 8
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: -1258.75044714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7579 -3.0857 2.8852 4.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8893 -155.6164 -144.7341 27.0777 -11.9091 14.6577

JOB |

Energies

Energy Value Units
SCF Done: -1258.75044945 Eh
Zero-point correction 0.406717 Eh
Thermal correction to Energy 0.434472 Eh
Thermal correction to Enthalpy 0.435417 Eh
Thermal correction to Gibbs Free Energy 0.342713 Eh
Sum of electronic and zero-point Energies -1258.343732 Eh
Sum of electronic and thermal Energies -1258.315977 Eh
Sum of electronic and thermal Enthalpies -1258.315033 Eh
Sum of electronic and thermal Free Energies -1258.407737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7454 3.0141 -2.9629 4.2918

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7719 -155.0589 -144.6778 -26.6354 12.3059 14.6911

Report data Creative Commons License
This HTML file Creative Commons License