GENERAL INFO

Title: 000094169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -1297.54413422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1488 -0.6194 4.2564 4.3038

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2194 -140.8691 -143.7364 -11.0503 21.5749 -3.7616

JOB |

Energies

Energy Value Units
SCF Done: -1297.54418328 Eh
Zero-point correction 0.379038 Eh
Thermal correction to Energy 0.404499 Eh
Thermal correction to Enthalpy 0.405444 Eh
Thermal correction to Gibbs Free Energy 0.323660 Eh
Sum of electronic and zero-point Energies -1297.165145 Eh
Sum of electronic and thermal Energies -1297.139684 Eh
Sum of electronic and thermal Enthalpies -1297.138740 Eh
Sum of electronic and thermal Free Energies -1297.220523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0139 2.2392 3.6747 4.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5776 -143.1131 -142.5376 6.8709 23.3837 2.3891

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