GENERAL INFO

Title: 000088802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -805.228718153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0513 0.7623 0.7450 4.1892

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6558 -79.3865 -82.7354 -4.0238 8.8598 2.5020

JOB |

Energies

Energy Value Units
SCF Done: -805.228733234 Eh
Zero-point correction 0.293586 Eh
Thermal correction to Energy 0.311742 Eh
Thermal correction to Enthalpy 0.312686 Eh
Thermal correction to Gibbs Free Energy 0.246439 Eh
Sum of electronic and zero-point Energies -804.935148 Eh
Sum of electronic and thermal Energies -804.916991 Eh
Sum of electronic and thermal Enthalpies -804.916047 Eh
Sum of electronic and thermal Free Energies -804.982295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1243 -0.3803 -0.6269 4.1890

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0300 -83.1753 -82.1295 8.9930 7.3484 -4.6102

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