GENERAL INFO

Title: 000276321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26O10
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: -1604.21614171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6397 -1.1917 -0.4606 1.4289

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0748 -180.1169 -199.5929 -0.2178 2.6070 3.2636

JOB |

Energies

Energy Value Units
SCF Done: -1604.21613409 Eh
Zero-point correction 0.447157 Eh
Thermal correction to Energy 0.481711 Eh
Thermal correction to Enthalpy 0.482655 Eh
Thermal correction to Gibbs Free Energy 0.373362 Eh
Sum of electronic and zero-point Energies -1603.768977 Eh
Sum of electronic and thermal Energies -1603.734423 Eh
Sum of electronic and thermal Enthalpies -1603.733479 Eh
Sum of electronic and thermal Free Energies -1603.842773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7101 -1.2379 -0.0929 1.4301

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2103 -179.3740 -198.9893 1.2864 6.7163 -1.2649

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