GENERAL INFO

Title: 000010712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6428
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: -1296.34537858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3369 0.2223 -2.8320 4.3823

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9654 -168.4447 -131.4940 11.3241 0.7992 0.1606

JOB |

Energies

Energy Value Units
SCF Done: -1296.34536168 Eh
Zero-point correction 0.355994 Eh
Thermal correction to Energy 0.380542 Eh
Thermal correction to Enthalpy 0.381487 Eh
Thermal correction to Gibbs Free Energy 0.301828 Eh
Sum of electronic and zero-point Energies -1295.989368 Eh
Sum of electronic and thermal Energies -1295.964819 Eh
Sum of electronic and thermal Enthalpies -1295.963875 Eh
Sum of electronic and thermal Free Energies -1296.043533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3475 0.3810 2.8023 4.3822

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9987 -167.3284 -131.9461 -13.2694 1.1211 -0.1397

Report data Creative Commons License
This HTML file Creative Commons License