GENERAL INFO

Title: 000074340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42264
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: -842.166868271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0151 3.0144 3.0144

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1142 -100.8109 -96.9476 22.2400 -0.1018 0.0699

JOB |

Energies

Energy Value Units
SCF Done: -842.166868138 Eh
Zero-point correction 0.275726 Eh
Thermal correction to Energy 0.295756 Eh
Thermal correction to Enthalpy 0.296700 Eh
Thermal correction to Gibbs Free Energy 0.220771 Eh
Sum of electronic and zero-point Energies -841.891142 Eh
Sum of electronic and thermal Energies -841.871112 Eh
Sum of electronic and thermal Enthalpies -841.870168 Eh
Sum of electronic and thermal Free Energies -841.946097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 -0.0040 -3.0144 3.0144

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1554 -100.7703 -96.9082 -22.2927 0.0058 -0.0149

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