GENERAL INFO

Title: 000096236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 6
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: -920.655877024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0005 -0.7728 0.7728

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9345 -91.6586 -106.0917 -2.4969 -0.0004 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -920.655800795 Eh
Zero-point correction 0.330173 Eh
Thermal correction to Energy 0.353268 Eh
Thermal correction to Enthalpy 0.354212 Eh
Thermal correction to Gibbs Free Energy 0.271963 Eh
Sum of electronic and zero-point Energies -920.325628 Eh
Sum of electronic and thermal Energies -920.302533 Eh
Sum of electronic and thermal Enthalpies -920.301588 Eh
Sum of electronic and thermal Free Energies -920.383838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0004 0.7726 0.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5528 -97.0415 -106.0772 5.7056 -0.0002 0.0008

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