GENERAL INFO

Title: 000181526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 11
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: -1296.35738272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4459 0.0641 -0.0027 1.4473

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8422 -148.9423 -132.4424 7.9448 -2.5157 3.0658

JOB |

Energies

Energy Value Units
SCF Done: -1296.35732453 Eh
Zero-point correction 0.357288 Eh
Thermal correction to Energy 0.381130 Eh
Thermal correction to Enthalpy 0.382075 Eh
Thermal correction to Gibbs Free Energy 0.305152 Eh
Sum of electronic and zero-point Energies -1296.000037 Eh
Sum of electronic and thermal Energies -1295.976194 Eh
Sum of electronic and thermal Enthalpies -1295.975250 Eh
Sum of electronic and thermal Free Energies -1296.052172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4415 -0.1105 -0.0658 1.4472

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4999 -148.8140 -131.9370 7.9250 0.9434 -1.3515

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