GENERAL INFO

Title: 000225819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O5
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: -845.549662749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9080 -3.4275 -0.2541 3.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2686 -102.7132 -110.7145 -4.1293 -3.7442 -6.7696

JOB |

Energies

Energy Value Units
SCF Done: -845.549621117 Eh
Zero-point correction 0.327536 Eh
Thermal correction to Energy 0.348695 Eh
Thermal correction to Enthalpy 0.349639 Eh
Thermal correction to Gibbs Free Energy 0.273006 Eh
Sum of electronic and zero-point Energies -845.222085 Eh
Sum of electronic and thermal Energies -845.200926 Eh
Sum of electronic and thermal Enthalpies -845.199982 Eh
Sum of electronic and thermal Free Energies -845.276615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1336 -3.0571 -1.4172 3.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3339 -109.8457 -104.0556 5.2873 -1.2164 6.0793

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