GENERAL INFO

Title: 000253066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O8
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: -1068.60825489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1581 -1.4160 0.0955 3.4623

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5867 -118.3974 -112.2519 1.9554 -3.1089 -0.9940

JOB |

Energies

Energy Value Units
SCF Done: -1068.60830442 Eh
Zero-point correction 0.293037 Eh
Thermal correction to Energy 0.316988 Eh
Thermal correction to Enthalpy 0.317932 Eh
Thermal correction to Gibbs Free Energy 0.235080 Eh
Sum of electronic and zero-point Energies -1068.315268 Eh
Sum of electronic and thermal Energies -1068.291317 Eh
Sum of electronic and thermal Enthalpies -1068.290372 Eh
Sum of electronic and thermal Free Energies -1068.373225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1944 0.7169 -1.1258 3.4620

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5987 -112.6431 -117.8773 3.9421 -0.9868 1.9654

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