GENERAL INFO

Title: 000160873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 9
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: -1067.55797296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3130 -2.9898 -0.8164 4.5367

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3717 -122.2661 -110.7112 -0.1120 7.2687 -1.0820

JOB |

Energies

Energy Value Units
SCF Done: -1067.55797594 Eh
Zero-point correction 0.290587 Eh
Thermal correction to Energy 0.311116 Eh
Thermal correction to Enthalpy 0.312060 Eh
Thermal correction to Gibbs Free Energy 0.241036 Eh
Sum of electronic and zero-point Energies -1067.267389 Eh
Sum of electronic and thermal Energies -1067.246860 Eh
Sum of electronic and thermal Enthalpies -1067.245916 Eh
Sum of electronic and thermal Free Energies -1067.316940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2923 2.9959 -0.8773 4.5370

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1821 -121.6595 -109.8163 -0.3390 -5.1319 2.6996

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