GENERAL INFO

Title: 000065018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 O 12
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: -1749.70538307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 0.2917 -0.0033 0.2917

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7480 -186.3110 -177.8990 -0.2305 -33.9424 0.1609

JOB |

Energies

Energy Value Units
SCF Done: -1749.70541062 Eh
Zero-point correction 0.366064 Eh
Thermal correction to Energy 0.399333 Eh
Thermal correction to Enthalpy 0.400277 Eh
Thermal correction to Gibbs Free Energy 0.293698 Eh
Sum of electronic and zero-point Energies -1749.339346 Eh
Sum of electronic and thermal Energies -1749.306078 Eh
Sum of electronic and thermal Enthalpies -1749.305133 Eh
Sum of electronic and thermal Free Energies -1749.411712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 0.2915 0.0021 0.2915

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2910 -186.3432 -174.3495 0.0451 -34.2876 -0.0260

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