GENERAL INFO

Title: 000194642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115394
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: -1296.32233896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8515 -2.6977 -0.7479 5.6013

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8083 -146.9620 -149.2831 -9.7620 1.3664 0.2949

JOB |

Energies

Energy Value Units
SCF Done: -1296.32233467 Eh
Zero-point correction 0.354135 Eh
Thermal correction to Energy 0.379445 Eh
Thermal correction to Enthalpy 0.380389 Eh
Thermal correction to Gibbs Free Energy 0.298197 Eh
Sum of electronic and zero-point Energies -1295.968200 Eh
Sum of electronic and thermal Energies -1295.942890 Eh
Sum of electronic and thermal Enthalpies -1295.941946 Eh
Sum of electronic and thermal Free Energies -1296.024138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5816 -3.2223 -0.0457 5.6015

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6632 -145.7314 -148.8126 8.9112 2.8114 1.3987

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