GENERAL INFO

Title: 000125926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 O 8
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: -1108.96011381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0809 0.7762 -0.5493 1.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0462 -120.6038 -129.3279 -1.4884 -6.5121 -6.5428

JOB |

Energies

Energy Value Units
SCF Done: -1108.96005992 Eh
Zero-point correction 0.345181 Eh
Thermal correction to Energy 0.370269 Eh
Thermal correction to Enthalpy 0.371213 Eh
Thermal correction to Gibbs Free Energy 0.284452 Eh
Sum of electronic and zero-point Energies -1108.614879 Eh
Sum of electronic and thermal Energies -1108.589791 Eh
Sum of electronic and thermal Enthalpies -1108.588847 Eh
Sum of electronic and thermal Free Energies -1108.675608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9983 0.8888 -0.5360 1.4401

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0756 -119.1742 -129.4701 0.1825 -9.3504 -5.6697

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