GENERAL INFO

Title: 000171197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -1371.85746829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2440 2.3343 2.9444 8.1605

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7693 -180.2957 -157.5081 3.0151 -7.5012 -10.7234

JOB |

Energies

Energy Value Units
SCF Done: -1371.85746961 Eh
Zero-point correction 0.321672 Eh
Thermal correction to Energy 0.345745 Eh
Thermal correction to Enthalpy 0.346689 Eh
Thermal correction to Gibbs Free Energy 0.268383 Eh
Sum of electronic and zero-point Energies -1371.535798 Eh
Sum of electronic and thermal Energies -1371.511725 Eh
Sum of electronic and thermal Enthalpies -1371.510781 Eh
Sum of electronic and thermal Free Energies -1371.589086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2978 -2.2817 -2.8512 8.1605

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9296 -179.7985 -158.0335 -3.5937 6.7638 -10.9694

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