GENERAL INFO

Title: 000018468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 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: -882.507498018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5629 -2.4351 0.0963 3.5366

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6670 -89.0152 -103.7551 -4.7898 -0.6012 -3.5865

JOB |

Energies

Energy Value Units
SCF Done: -882.507463276 Eh
Zero-point correction 0.326055 Eh
Thermal correction to Energy 0.347196 Eh
Thermal correction to Enthalpy 0.348140 Eh
Thermal correction to Gibbs Free Energy 0.274479 Eh
Sum of electronic and zero-point Energies -882.181408 Eh
Sum of electronic and thermal Energies -882.160267 Eh
Sum of electronic and thermal Enthalpies -882.159323 Eh
Sum of electronic and thermal Free Energies -882.232984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8755 -2.0574 0.0779 3.5366

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2517 -87.3621 -104.0426 -4.3443 -2.2275 -1.3954

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