GENERAL INFO

Title: 000024211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 O 7
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: -1220.55759712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6171 -1.6210 2.5621 3.4362

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7414 -130.0372 -145.7384 -25.4740 20.7541 1.3791

JOB |

Energies

Energy Value Units
SCF Done: -1220.55760463 Eh
Zero-point correction 0.300847 Eh
Thermal correction to Energy 0.325094 Eh
Thermal correction to Enthalpy 0.326038 Eh
Thermal correction to Gibbs Free Energy 0.247872 Eh
Sum of electronic and zero-point Energies -1220.256758 Eh
Sum of electronic and thermal Energies -1220.232511 Eh
Sum of electronic and thermal Enthalpies -1220.231566 Eh
Sum of electronic and thermal Free Energies -1220.309732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5712 -1.7181 2.5278 3.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1667 -128.4158 -145.7292 -24.4959 20.3338 0.9717

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