GENERAL INFO

Title: 000158227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 O 13
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: -1826.03519514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5934 4.8245 -0.2643 9.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9423 -219.2056 -194.6345 -6.9505 8.7555 3.1560

JOB |

Energies

Energy Value Units
SCF Done: -1826.03514293 Eh
Zero-point correction 0.396200 Eh
Thermal correction to Energy 0.429166 Eh
Thermal correction to Enthalpy 0.430110 Eh
Thermal correction to Gibbs Free Energy 0.328182 Eh
Sum of electronic and zero-point Energies -1825.638943 Eh
Sum of electronic and thermal Energies -1825.605977 Eh
Sum of electronic and thermal Enthalpies -1825.605033 Eh
Sum of electronic and thermal Free Energies -1825.706961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5734 -4.5379 1.7546 9.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8739 -217.2465 -196.6756 4.3081 -12.7975 8.7312

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