GENERAL INFO

Title: 000089644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 O 8
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: -1219.60613921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3590 3.8602 0.0134 6.6046

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2791 -159.9280 -139.6226 12.1253 6.4584 6.2949

JOB |

Energies

Energy Value Units
SCF Done: -1219.60614558 Eh
Zero-point correction 0.298313 Eh
Thermal correction to Energy 0.320327 Eh
Thermal correction to Enthalpy 0.321271 Eh
Thermal correction to Gibbs Free Energy 0.248827 Eh
Sum of electronic and zero-point Energies -1219.307833 Eh
Sum of electronic and thermal Energies -1219.285818 Eh
Sum of electronic and thermal Enthalpies -1219.284874 Eh
Sum of electronic and thermal Free Energies -1219.357318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3314 -3.8984 -0.0229 6.6047

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8655 -159.0536 -140.4593 11.5150 -5.5699 -6.6475

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