GENERAL INFO

Title: 000193574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 12
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: -1371.52822954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4572 -0.9260 -0.9230 3.6962

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2472 -153.0191 -150.6044 3.1728 8.5498 6.8823

JOB |

Energies

Energy Value Units
SCF Done: -1371.52838582 Eh
Zero-point correction 0.361817 Eh
Thermal correction to Energy 0.386774 Eh
Thermal correction to Enthalpy 0.387718 Eh
Thermal correction to Gibbs Free Energy 0.308523 Eh
Sum of electronic and zero-point Energies -1371.166568 Eh
Sum of electronic and thermal Energies -1371.141612 Eh
Sum of electronic and thermal Enthalpies -1371.140668 Eh
Sum of electronic and thermal Free Energies -1371.219862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1206 -1.3722 -2.6983 3.6961

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3512 -145.5417 -153.8372 -7.9157 3.2508 -4.6135

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