GENERAL INFO

Title: 000130381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 O 7
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: -1033.86725686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0868 -1.6175 1.9530 2.7590

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2395 -103.4130 -128.9039 3.2661 10.5548 2.8095

JOB |

Energies

Energy Value Units
SCF Done: -1033.86726258 Eh
Zero-point correction 0.342393 Eh
Thermal correction to Energy 0.364995 Eh
Thermal correction to Enthalpy 0.365939 Eh
Thermal correction to Gibbs Free Energy 0.286838 Eh
Sum of electronic and zero-point Energies -1033.524869 Eh
Sum of electronic and thermal Energies -1033.502268 Eh
Sum of electronic and thermal Enthalpies -1033.501324 Eh
Sum of electronic and thermal Free Energies -1033.580425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7505 1.7737 -1.9753 2.7588

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7478 -101.8819 -128.7580 -2.3001 -10.0207 4.4112

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