GENERAL INFO

Title: 000230395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O12
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: -1445.33350444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3326 1.4994 -0.8890 1.7746

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0229 -135.4784 -147.9061 4.1885 0.5390 0.6179

JOB |

Energies

Energy Value Units
SCF Done: -1445.33334522 Eh
Zero-point correction 0.318967 Eh
Thermal correction to Energy 0.348615 Eh
Thermal correction to Enthalpy 0.349559 Eh
Thermal correction to Gibbs Free Energy 0.254647 Eh
Sum of electronic and zero-point Energies -1445.014378 Eh
Sum of electronic and thermal Energies -1444.984731 Eh
Sum of electronic and thermal Enthalpies -1444.983786 Eh
Sum of electronic and thermal Free Energies -1445.078699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2997 -1.7462 -0.1039 1.7748

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5037 -138.8235 -144.7963 -4.9280 2.2200 -5.3245

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