GENERAL INFO

Title: 000117753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 10
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: -1221.19952320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2646 4.3598 2.6567 5.2598

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1288 -128.5415 -134.8619 10.7982 11.9738 2.0934

JOB |

Energies

Energy Value Units
SCF Done: -1221.19951222 Eh
Zero-point correction 0.350927 Eh
Thermal correction to Energy 0.374830 Eh
Thermal correction to Enthalpy 0.375774 Eh
Thermal correction to Gibbs Free Energy 0.295815 Eh
Sum of electronic and zero-point Energies -1220.848585 Eh
Sum of electronic and thermal Energies -1220.824683 Eh
Sum of electronic and thermal Enthalpies -1220.823738 Eh
Sum of electronic and thermal Free Energies -1220.903697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2644 -4.1263 -3.0068 5.2598

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1877 -128.8226 -134.6792 -9.8849 -12.9239 2.4907

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