GENERAL INFO

Title: 000097868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62398
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: -920.688727432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 -4.1410 0.2042 4.1461

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5020 -111.5924 -114.1750 -0.0256 -0.9484 0.1216

JOB |

Energies

Energy Value Units
SCF Done: -920.688716033 Eh
Zero-point correction 0.330670 Eh
Thermal correction to Energy 0.353095 Eh
Thermal correction to Enthalpy 0.354039 Eh
Thermal correction to Gibbs Free Energy 0.275535 Eh
Sum of electronic and zero-point Energies -920.358046 Eh
Sum of electronic and thermal Energies -920.335621 Eh
Sum of electronic and thermal Enthalpies -920.334677 Eh
Sum of electronic and thermal Free Energies -920.413181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0057 -4.1461 -0.0200 4.1461

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4736 -112.5826 -114.1860 -0.0187 -0.3784 -0.0004

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