GENERAL INFO

Title: 000085683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 O 9
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: -1448.17736884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1702 0.5169 -1.8004 6.4483

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4395 -158.1097 -179.6972 -15.1737 0.2895 -4.5009

JOB |

Energies

Energy Value Units
SCF Done: -1448.17741661 Eh
Zero-point correction 0.348043 Eh
Thermal correction to Energy 0.374399 Eh
Thermal correction to Enthalpy 0.375343 Eh
Thermal correction to Gibbs Free Energy 0.290377 Eh
Sum of electronic and zero-point Energies -1447.829373 Eh
Sum of electronic and thermal Energies -1447.803017 Eh
Sum of electronic and thermal Enthalpies -1447.802073 Eh
Sum of electronic and thermal Free Energies -1447.887039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1700 -1.2408 -1.4077 6.4490

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2280 -158.4921 -180.0582 -14.2761 4.1200 -3.0199

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