GENERAL INFO

Title: 000096011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62658
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: -920.649560432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2671 0.3224 0.5715 3.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1443 -110.7092 -112.1444 1.9322 6.0654 -1.0464

JOB |

Energies

Energy Value Units
SCF Done: -920.649643860 Eh
Zero-point correction 0.333428 Eh
Thermal correction to Energy 0.353387 Eh
Thermal correction to Enthalpy 0.354331 Eh
Thermal correction to Gibbs Free Energy 0.284588 Eh
Sum of electronic and zero-point Energies -920.316216 Eh
Sum of electronic and thermal Energies -920.296257 Eh
Sum of electronic and thermal Enthalpies -920.295313 Eh
Sum of electronic and thermal Free Energies -920.365056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2742 0.3528 0.5050 3.3316

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8908 -111.1179 -111.8686 3.1252 5.3790 -1.3069

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