GENERAL INFO

Title: 000088259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -881.347048088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2291 -1.3109 0.1656 2.5913

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3958 -90.2044 -99.3472 3.9183 -4.2435 7.0084

JOB |

Energies

Energy Value Units
SCF Done: -881.347001810 Eh
Zero-point correction 0.304903 Eh
Thermal correction to Energy 0.324790 Eh
Thermal correction to Enthalpy 0.325734 Eh
Thermal correction to Gibbs Free Energy 0.253836 Eh
Sum of electronic and zero-point Energies -881.042099 Eh
Sum of electronic and thermal Energies -881.022212 Eh
Sum of electronic and thermal Enthalpies -881.021267 Eh
Sum of electronic and thermal Free Energies -881.093166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5899 -0.0524 -0.0383 2.5907

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2892 -88.6486 -99.7256 4.1273 -6.3841 -2.5721

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