GENERAL INFO

Title: 000087578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 O 8
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: -875.899368022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3764 3.0143 -1.2644 6.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0586 -86.0262 -91.7255 4.5479 6.9625 -3.8787

JOB |

Energies

Energy Value Units
SCF Done: -875.899364169 Eh
Zero-point correction 0.224817 Eh
Thermal correction to Energy 0.241650 Eh
Thermal correction to Enthalpy 0.242594 Eh
Thermal correction to Gibbs Free Energy 0.179069 Eh
Sum of electronic and zero-point Energies -875.674547 Eh
Sum of electronic and thermal Energies -875.657714 Eh
Sum of electronic and thermal Enthalpies -875.656770 Eh
Sum of electronic and thermal Free Energies -875.720295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3751 3.0151 -1.2679 6.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7482 -85.9793 -91.7302 4.0844 7.0581 -3.6729

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