GENERAL INFO

Title: 000122350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92050
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: -1296.34246322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7062 2.3411 4.4528 5.3122

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7268 -140.7670 -140.1846 14.3771 1.3098 -10.2155

JOB |

Energies

Energy Value Units
SCF Done: -1296.34243710 Eh
Zero-point correction 0.354320 Eh
Thermal correction to Energy 0.379579 Eh
Thermal correction to Enthalpy 0.380524 Eh
Thermal correction to Gibbs Free Energy 0.299351 Eh
Sum of electronic and zero-point Energies -1295.988117 Eh
Sum of electronic and thermal Energies -1295.962858 Eh
Sum of electronic and thermal Enthalpies -1295.961913 Eh
Sum of electronic and thermal Free Energies -1296.043086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0062 -2.6256 -4.1595 5.3123

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9793 -140.1363 -139.6669 -12.2098 -3.1356 -11.4951

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