GENERAL INFO

Title: 000083049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 6
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: -918.297702121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0031 -0.0410 4.1334 4.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0231 -123.3547 -111.7527 7.6602 0.0794 -0.1033

JOB |

Energies

Energy Value Units
SCF Done: -918.297702872 Eh
Zero-point correction 0.285717 Eh
Thermal correction to Energy 0.307227 Eh
Thermal correction to Enthalpy 0.308171 Eh
Thermal correction to Gibbs Free Energy 0.228000 Eh
Sum of electronic and zero-point Energies -918.011986 Eh
Sum of electronic and thermal Energies -917.990476 Eh
Sum of electronic and thermal Enthalpies -917.989532 Eh
Sum of electronic and thermal Free Energies -918.069703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 -0.0140 -4.1337 4.1337

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5937 -120.7847 -111.1062 -10.5849 0.0236 0.0349

Report data Creative Commons License
This HTML file Creative Commons License