GENERAL INFO

Title: 000112972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -842.197067636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 -3.5876 0.1472 3.5906

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2945 -97.2392 -100.0838 -0.1468 -4.5241 0.0069

JOB |

Energies

Energy Value Units
SCF Done: -842.197069449 Eh
Zero-point correction 0.274621 Eh
Thermal correction to Energy 0.294312 Eh
Thermal correction to Enthalpy 0.295256 Eh
Thermal correction to Gibbs Free Energy 0.224629 Eh
Sum of electronic and zero-point Energies -841.922448 Eh
Sum of electronic and thermal Energies -841.902758 Eh
Sum of electronic and thermal Enthalpies -841.901814 Eh
Sum of electronic and thermal Free Energies -841.972441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0144 3.5903 0.0176 3.5904

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8323 -97.1299 -100.5402 0.0041 2.8977 -0.0449

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