GENERAL INFO

Title: 000260517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O8
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: -1143.47182038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0013 0.0003 0.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0307 -137.0922 -134.8580 17.8917 12.4274 1.3819

JOB |

Energies

Energy Value Units
SCF Done: -1143.47181564 Eh
Zero-point correction 0.282281 Eh
Thermal correction to Energy 0.306075 Eh
Thermal correction to Enthalpy 0.307019 Eh
Thermal correction to Gibbs Free Energy 0.225370 Eh
Sum of electronic and zero-point Energies -1143.189534 Eh
Sum of electronic and thermal Energies -1143.165741 Eh
Sum of electronic and thermal Enthalpies -1143.164797 Eh
Sum of electronic and thermal Free Energies -1143.246446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0013 0.0004 0.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8036 -136.1380 -135.0362 20.0009 10.5759 1.9446

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