GENERAL INFO

Title: 000031422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 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: -1138.77213863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3338 -102.2709 -134.9765 -0.0002 0.0002 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1138.77213863 Eh
Zero-point correction 0.197877 Eh
Thermal correction to Energy 0.216802 Eh
Thermal correction to Enthalpy 0.217746 Eh
Thermal correction to Gibbs Free Energy 0.150112 Eh
Sum of electronic and zero-point Energies -1138.574262 Eh
Sum of electronic and thermal Energies -1138.555336 Eh
Sum of electronic and thermal Enthalpies -1138.554392 Eh
Sum of electronic and thermal Free Energies -1138.622026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3338 -102.2709 -134.9766 -0.0001 -0.0002 0.0014

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