GENERAL INFO

Title: 000093971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64821
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: -1296.35868794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5169 -5.9475 -2.8368 6.6096

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1108 -134.3465 -140.9452 16.6952 -1.0965 -4.5692

JOB |

Energies

Energy Value Units
SCF Done: -1296.35867946 Eh
Zero-point correction 0.356795 Eh
Thermal correction to Energy 0.380735 Eh
Thermal correction to Enthalpy 0.381679 Eh
Thermal correction to Gibbs Free Energy 0.305275 Eh
Sum of electronic and zero-point Energies -1296.001884 Eh
Sum of electronic and thermal Energies -1295.977945 Eh
Sum of electronic and thermal Enthalpies -1295.977000 Eh
Sum of electronic and thermal Free Energies -1296.053405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1639 -6.4554 1.4104 6.6097

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5993 -133.9323 -138.2669 -15.6240 -4.4859 6.7127

Report data Creative Commons License
This HTML file Creative Commons License