GENERAL INFO

Title: 000162104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101405
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: -1296.34384735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8797 -2.8871 -4.5624 6.6485

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4333 -132.8385 -142.1654 -16.6545 -6.9321 2.6139

JOB |

Energies

Energy Value Units
SCF Done: -1296.34404760 Eh
Zero-point correction 0.354410 Eh
Thermal correction to Energy 0.379247 Eh
Thermal correction to Enthalpy 0.380192 Eh
Thermal correction to Gibbs Free Energy 0.300384 Eh
Sum of electronic and zero-point Energies -1295.989638 Eh
Sum of electronic and thermal Energies -1295.964800 Eh
Sum of electronic and thermal Enthalpies -1295.963856 Eh
Sum of electronic and thermal Free Energies -1296.043664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4518 0.4229 -5.6664 6.6485

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4341 -138.5474 -140.1633 -10.7332 12.8626 -3.0004

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