GENERAL INFO

Title: 000190983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 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: -1209.33811664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3730 0.0010 -0.0015 4.3730

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2989 -140.4843 -120.0084 0.0005 0.0033 -6.1649

JOB |

Energies

Energy Value Units
SCF Done: -1209.33811884 Eh
Zero-point correction 0.125498 Eh
Thermal correction to Energy 0.143650 Eh
Thermal correction to Enthalpy 0.144594 Eh
Thermal correction to Gibbs Free Energy 0.078134 Eh
Sum of electronic and zero-point Energies -1209.212621 Eh
Sum of electronic and thermal Energies -1209.194469 Eh
Sum of electronic and thermal Enthalpies -1209.193525 Eh
Sum of electronic and thermal Free Energies -1209.259985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3729 -0.0005 0.0015 4.3729

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0275 -139.6011 -120.8919 0.0001 -0.0027 -7.4380

Report data Creative Commons License
This HTML file Creative Commons License