GENERAL INFO

Title: 000093039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1754.40059192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0681 -3.1972 -1.0681 3.5361

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0088 -212.4443 -195.8151 1.0627 9.4337 3.8910

JOB |

Energies

Energy Value Units
SCF Done: -1754.40055050 Eh
Zero-point correction 0.461087 Eh
Thermal correction to Energy 0.494140 Eh
Thermal correction to Enthalpy 0.495084 Eh
Thermal correction to Gibbs Free Energy 0.392102 Eh
Sum of electronic and zero-point Energies -1753.939463 Eh
Sum of electronic and thermal Energies -1753.906411 Eh
Sum of electronic and thermal Enthalpies -1753.905466 Eh
Sum of electronic and thermal Free Energies -1754.008448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0590 3.2867 -0.7601 3.5358

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4468 -204.5937 -204.0121 -4.9825 -7.2040 9.2340

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