GENERAL INFO

Title: 000008098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5556
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: -842.158524705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0051 4.1138 0.0234 4.1139

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2089 -82.6438 -98.5048 -0.0078 2.3861 0.0581

JOB |

Energies

Energy Value Units
SCF Done: -842.158457413 Eh
Zero-point correction 0.276014 Eh
Thermal correction to Energy 0.295071 Eh
Thermal correction to Enthalpy 0.296016 Eh
Thermal correction to Gibbs Free Energy 0.226140 Eh
Sum of electronic and zero-point Energies -841.882443 Eh
Sum of electronic and thermal Energies -841.863386 Eh
Sum of electronic and thermal Enthalpies -841.862442 Eh
Sum of electronic and thermal Free Energies -841.932318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 4.1137 0.0120 4.1138

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9795 -82.7759 -98.7360 -0.0033 1.1977 0.0157

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