GENERAL INFO

Title: 000171159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 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: -922.974661878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5084 0.7721 -3.3558 4.2603

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1195 -93.9759 -112.0782 5.1161 22.1258 7.3310

JOB |

Energies

Energy Value Units
SCF Done: -922.974684565 Eh
Zero-point correction 0.376483 Eh
Thermal correction to Energy 0.400580 Eh
Thermal correction to Enthalpy 0.401525 Eh
Thermal correction to Gibbs Free Energy 0.316653 Eh
Sum of electronic and zero-point Energies -922.598202 Eh
Sum of electronic and thermal Energies -922.574104 Eh
Sum of electronic and thermal Enthalpies -922.573160 Eh
Sum of electronic and thermal Free Energies -922.658032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6851 -0.0576 3.3066 4.2599

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4230 -90.9189 -113.1470 -5.8528 -18.8332 12.7803

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