GENERAL INFO

Title: 000186929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 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: -1752.06773497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6409 -3.2011 -1.8052 9.3899

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4224 -199.2070 -208.9286 38.0952 19.7710 -1.4832

JOB |

Energies

Energy Value Units
SCF Done: -1752.06764568 Eh
Zero-point correction 0.415413 Eh
Thermal correction to Energy 0.446580 Eh
Thermal correction to Enthalpy 0.447524 Eh
Thermal correction to Gibbs Free Energy 0.353532 Eh
Sum of electronic and zero-point Energies -1751.652233 Eh
Sum of electronic and thermal Energies -1751.621065 Eh
Sum of electronic and thermal Enthalpies -1751.620121 Eh
Sum of electronic and thermal Free Energies -1751.714113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4707 3.8147 1.3699 9.3904

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6576 -203.6210 -208.4162 -36.3322 -15.0612 -3.3860

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