GENERAL INFO

Title: 000025067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -840.926785009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 0.0003 2.3243 2.3243

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9193 -101.2732 -95.1464 7.0258 0.0058 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -840.926785098 Eh
Zero-point correction 0.252665 Eh
Thermal correction to Energy 0.271770 Eh
Thermal correction to Enthalpy 0.272715 Eh
Thermal correction to Gibbs Free Energy 0.200434 Eh
Sum of electronic and zero-point Energies -840.674120 Eh
Sum of electronic and thermal Energies -840.655015 Eh
Sum of electronic and thermal Enthalpies -840.654071 Eh
Sum of electronic and thermal Free Energies -840.726352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 0.0024 -2.3243 2.3243

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8674 -101.3250 -95.1418 -6.7956 0.0044 -0.0094

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