GENERAL INFO

Title: 000097151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63820
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: -1372.91592801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9032 -3.2195 0.0616 3.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6663 -164.5886 -158.3221 7.2809 -2.1422 5.2124

JOB |

Energies

Energy Value Units
SCF Done: -1372.91591055 Eh
Zero-point correction 0.341572 Eh
Thermal correction to Energy 0.367826 Eh
Thermal correction to Enthalpy 0.368770 Eh
Thermal correction to Gibbs Free Energy 0.283979 Eh
Sum of electronic and zero-point Energies -1372.574338 Eh
Sum of electronic and thermal Energies -1372.548085 Eh
Sum of electronic and thermal Enthalpies -1372.547141 Eh
Sum of electronic and thermal Free Energies -1372.631931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8319 3.2366 -0.1332 3.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2152 -164.9429 -158.5697 -5.9744 1.9630 5.4982

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