GENERAL INFO

Title: 000123781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 11
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: -1296.33618226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5123 3.3665 -0.8327 4.9359

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0054 -160.6620 -139.9651 -2.0348 -6.9332 -7.2100

JOB |

Energies

Energy Value Units
SCF Done: -1296.33609886 Eh
Zero-point correction 0.354805 Eh
Thermal correction to Energy 0.379875 Eh
Thermal correction to Enthalpy 0.380819 Eh
Thermal correction to Gibbs Free Energy 0.299312 Eh
Sum of electronic and zero-point Energies -1295.981294 Eh
Sum of electronic and thermal Energies -1295.956224 Eh
Sum of electronic and thermal Enthalpies -1295.955280 Eh
Sum of electronic and thermal Free Energies -1296.036787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7041 3.2286 0.4589 4.9351

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8956 -159.5874 -140.9089 0.8279 -6.1954 9.4599

Report data Creative Commons License
This HTML file Creative Commons License