GENERAL INFO

Title: 000157643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1714.04127101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1487 -1.5574 -0.1699 1.5737

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8597 -175.7047 -192.4384 -17.9560 3.0990 -14.8038

JOB |

Energies

Energy Value Units
SCF Done: -1714.04109845 Eh
Zero-point correction 0.409774 Eh
Thermal correction to Energy 0.440306 Eh
Thermal correction to Enthalpy 0.441250 Eh
Thermal correction to Gibbs Free Energy 0.348824 Eh
Sum of electronic and zero-point Energies -1713.631324 Eh
Sum of electronic and thermal Energies -1713.600793 Eh
Sum of electronic and thermal Enthalpies -1713.599848 Eh
Sum of electronic and thermal Free Energies -1713.692274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1278 1.5679 -0.0191 1.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6263 -179.7415 -188.3761 17.4750 -5.3825 -16.6472

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