GENERAL INFO

Title: 000186073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1333.79659461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7597 -8.9426 -0.1258 8.9757

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.7486 -156.7412 -143.7510 35.1985 8.2066 7.4260

JOB |

Energies

Energy Value Units
SCF Done: -1333.79656757 Eh
Zero-point correction 0.317226 Eh
Thermal correction to Energy 0.340910 Eh
Thermal correction to Enthalpy 0.341854 Eh
Thermal correction to Gibbs Free Energy 0.261782 Eh
Sum of electronic and zero-point Energies -1333.479341 Eh
Sum of electronic and thermal Energies -1333.455657 Eh
Sum of electronic and thermal Enthalpies -1333.454713 Eh
Sum of electronic and thermal Free Energies -1333.534786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1833 8.8438 -0.9748 8.9757

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.9695 -150.2765 -145.8081 -33.8129 -3.6465 8.7448

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