GENERAL INFO

Title: 000134081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67972
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: -882.586819699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1345 -1.5903 -1.4258 4.6537

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5195 -106.6419 -104.5247 6.6342 -0.0288 -3.9435

JOB |

Energies

Energy Value Units
SCF Done: -882.586782518 Eh
Zero-point correction 0.328826 Eh
Thermal correction to Energy 0.348651 Eh
Thermal correction to Enthalpy 0.349596 Eh
Thermal correction to Gibbs Free Energy 0.280347 Eh
Sum of electronic and zero-point Energies -882.257957 Eh
Sum of electronic and thermal Energies -882.238131 Eh
Sum of electronic and thermal Enthalpies -882.237187 Eh
Sum of electronic and thermal Free Energies -882.306436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3485 0.8725 -1.4077 4.6532

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6817 -104.0589 -105.1999 5.9981 -0.9812 3.6459

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