GENERAL INFO

Title: 000074398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 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: -1450.47556792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2202 -1.7797 1.6489 2.4361

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6928 -166.8096 -162.0720 -9.1966 16.3206 -3.5683

JOB |

Energies

Energy Value Units
SCF Done: -1450.47557345 Eh
Zero-point correction 0.387799 Eh
Thermal correction to Energy 0.418856 Eh
Thermal correction to Enthalpy 0.419800 Eh
Thermal correction to Gibbs Free Energy 0.321960 Eh
Sum of electronic and zero-point Energies -1450.087774 Eh
Sum of electronic and thermal Energies -1450.056717 Eh
Sum of electronic and thermal Enthalpies -1450.055773 Eh
Sum of electronic and thermal Free Energies -1450.153614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2237 1.6959 -1.7345 2.4361

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9745 -167.7528 -161.5240 7.9567 -17.2789 -2.8806

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