GENERAL INFO

Title: 000088594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -920.692322960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1283 -1.6298 -1.4602 3.8177

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0625 -106.6596 -110.3166 -2.1856 -7.2515 -6.0447

JOB |

Energies

Energy Value Units
SCF Done: -920.692339994 Eh
Zero-point correction 0.333711 Eh
Thermal correction to Energy 0.354237 Eh
Thermal correction to Enthalpy 0.355182 Eh
Thermal correction to Gibbs Free Energy 0.283206 Eh
Sum of electronic and zero-point Energies -920.358629 Eh
Sum of electronic and thermal Energies -920.338102 Eh
Sum of electronic and thermal Enthalpies -920.337158 Eh
Sum of electronic and thermal Free Energies -920.409134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2023 -1.4244 1.5134 3.8176

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9508 -107.2701 -109.7567 1.4944 -7.1452 6.6675

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