GENERAL INFO

Title: 000111162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -843.270517173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0324 -5.9021 2.0452 6.3312

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4461 -101.5771 -91.8733 2.7805 -3.8891 -1.0871

JOB |

Energies

Energy Value Units
SCF Done: -843.270396919 Eh
Zero-point correction 0.299099 Eh
Thermal correction to Energy 0.318267 Eh
Thermal correction to Enthalpy 0.319211 Eh
Thermal correction to Gibbs Free Energy 0.250621 Eh
Sum of electronic and zero-point Energies -842.971298 Eh
Sum of electronic and thermal Energies -842.952130 Eh
Sum of electronic and thermal Enthalpies -842.951186 Eh
Sum of electronic and thermal Free Energies -843.019776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5537 -5.9157 2.1873 6.3314

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1004 -102.2525 -91.9321 0.6877 -3.9313 -0.2389

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