GENERAL INFO

Title: 000195676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -1219.99663729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8301 0.9235 1.9226 2.8105

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0465 -133.9763 -129.8600 4.3169 -1.4230 -3.4189

JOB |

Energies

Energy Value Units
SCF Done: -1219.99647148 Eh
Zero-point correction 0.332143 Eh
Thermal correction to Energy 0.353519 Eh
Thermal correction to Enthalpy 0.354463 Eh
Thermal correction to Gibbs Free Energy 0.283523 Eh
Sum of electronic and zero-point Energies -1219.664329 Eh
Sum of electronic and thermal Energies -1219.642952 Eh
Sum of electronic and thermal Enthalpies -1219.642008 Eh
Sum of electronic and thermal Free Energies -1219.712949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0905 1.3452 -1.3099 2.8099

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5513 -134.7072 -128.1859 -3.8917 -3.2195 0.8959

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