GENERAL INFO

Title: 000193307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1181.93661348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8654 -0.8617 -5.0810 6.4421

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3284 -133.7690 -130.6441 -0.5402 8.5688 -6.1011

JOB |

Energies

Energy Value Units
SCF Done: -1181.93667491 Eh
Zero-point correction 0.323357 Eh
Thermal correction to Energy 0.345752 Eh
Thermal correction to Enthalpy 0.346696 Eh
Thermal correction to Gibbs Free Energy 0.272409 Eh
Sum of electronic and zero-point Energies -1181.613318 Eh
Sum of electronic and thermal Energies -1181.590923 Eh
Sum of electronic and thermal Enthalpies -1181.589979 Eh
Sum of electronic and thermal Free Energies -1181.664266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5741 -1.7500 5.0658 6.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7540 -127.6859 -135.4103 3.2279 -6.7733 -5.8667

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