GENERAL INFO

Title: 000185766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 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: -1712.83739054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7553 -4.9756 -1.7810 8.5768

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1326 -193.1830 -211.3810 0.6984 9.5521 4.3250

JOB |

Energies

Energy Value Units
SCF Done: -1712.83731511 Eh
Zero-point correction 0.388041 Eh
Thermal correction to Energy 0.418694 Eh
Thermal correction to Enthalpy 0.419638 Eh
Thermal correction to Gibbs Free Energy 0.323044 Eh
Sum of electronic and zero-point Energies -1712.449274 Eh
Sum of electronic and thermal Energies -1712.418621 Eh
Sum of electronic and thermal Enthalpies -1712.417677 Eh
Sum of electronic and thermal Free Energies -1712.514271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8338 -4.7802 2.0013 8.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3576 -195.2113 -209.9105 0.3372 12.0825 -5.4683

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