GENERAL INFO

Title: 000191290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 O 5
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: -1031.05435414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6914 -0.7504 0.2747 2.8075

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6183 -134.2526 -130.0688 8.0894 -5.0857 2.1649

JOB |

Energies

Energy Value Units
SCF Done: -1031.05437789 Eh
Zero-point correction 0.269897 Eh
Thermal correction to Energy 0.288089 Eh
Thermal correction to Enthalpy 0.289033 Eh
Thermal correction to Gibbs Free Energy 0.223557 Eh
Sum of electronic and zero-point Energies -1030.784481 Eh
Sum of electronic and thermal Energies -1030.766289 Eh
Sum of electronic and thermal Enthalpies -1030.765344 Eh
Sum of electronic and thermal Free Energies -1030.830821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6484 -0.9318 -0.0061 2.8075

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6917 -136.0844 -129.1908 -7.2007 -0.0477 -0.0178

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