GENERAL INFO

Title: 000145771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 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: -1373.08541426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9589 0.8351 1.9524 9.2071

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9886 -170.1293 -167.0313 5.0146 4.6649 -4.6655

JOB |

Energies

Energy Value Units
SCF Done: -1373.08542221 Eh
Zero-point correction 0.344448 Eh
Thermal correction to Energy 0.368109 Eh
Thermal correction to Enthalpy 0.369053 Eh
Thermal correction to Gibbs Free Energy 0.293289 Eh
Sum of electronic and zero-point Energies -1372.740974 Eh
Sum of electronic and thermal Energies -1372.717313 Eh
Sum of electronic and thermal Enthalpies -1372.716369 Eh
Sum of electronic and thermal Free Energies -1372.792133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9571 0.9516 1.9059 9.2069

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1022 -170.1159 -167.0701 3.9406 4.3205 -4.6888

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