GENERAL INFO

Title: 000156875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95331
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: -1372.97520032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0143 3.2780 -2.5416 4.6111

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4909 -186.2397 -148.7321 9.0082 2.6870 1.1048

JOB |

Energies

Energy Value Units
SCF Done: -1372.97521167 Eh
Zero-point correction 0.343794 Eh
Thermal correction to Energy 0.369524 Eh
Thermal correction to Enthalpy 0.370468 Eh
Thermal correction to Gibbs Free Energy 0.286938 Eh
Sum of electronic and zero-point Energies -1372.631418 Eh
Sum of electronic and thermal Energies -1372.605688 Eh
Sum of electronic and thermal Enthalpies -1372.604744 Eh
Sum of electronic and thermal Free Energies -1372.688273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2723 2.5340 3.1116 4.6115

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5401 -184.6114 -152.1260 -8.1750 0.4911 -10.9811

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