GENERAL INFO

Title: 000022232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 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: -1294.51944071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3334 4.7961 1.4751 5.1919

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4858 -154.2679 -154.2617 8.6721 -3.3923 -4.1482

JOB |

Energies

Energy Value Units
SCF Done: -1294.51944164 Eh
Zero-point correction 0.286559 Eh
Thermal correction to Energy 0.308549 Eh
Thermal correction to Enthalpy 0.309493 Eh
Thermal correction to Gibbs Free Energy 0.237474 Eh
Sum of electronic and zero-point Energies -1294.232883 Eh
Sum of electronic and thermal Energies -1294.210892 Eh
Sum of electronic and thermal Enthalpies -1294.209948 Eh
Sum of electronic and thermal Free Energies -1294.281968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3509 -4.7303 1.6598 5.1919

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5661 -154.1327 -154.5391 8.4810 3.3252 4.1538

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