GENERAL INFO

Title: 000130873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 N 2 O 10
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: -1486.45686079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5997 2.5033 -2.1690 8.2901

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6752 -179.0512 -162.2109 -26.6717 -8.9401 -14.9071

JOB |

Energies

Energy Value Units
SCF Done: -1486.45686491 Eh
Zero-point correction 0.450516 Eh
Thermal correction to Energy 0.481268 Eh
Thermal correction to Enthalpy 0.482212 Eh
Thermal correction to Gibbs Free Energy 0.386774 Eh
Sum of electronic and zero-point Energies -1486.006349 Eh
Sum of electronic and thermal Energies -1485.975597 Eh
Sum of electronic and thermal Enthalpies -1485.974653 Eh
Sum of electronic and thermal Free Energies -1486.070091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7548 4.0166 2.6393 8.2901

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6167 -168.3430 -159.6221 29.6169 -8.9889 11.9758

Report data Creative Commons License
This HTML file Creative Commons License