GENERAL INFO

Title: 000072434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 O 7
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: -1376.30925526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3805 1.0736 -2.0672 3.3305

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3426 -144.5650 -174.9646 4.0968 -5.1921 -15.5517

JOB |

Energies

Energy Value Units
SCF Done: -1376.30925149 Eh
Zero-point correction 0.397450 Eh
Thermal correction to Energy 0.424150 Eh
Thermal correction to Enthalpy 0.425094 Eh
Thermal correction to Gibbs Free Energy 0.338961 Eh
Sum of electronic and zero-point Energies -1375.911801 Eh
Sum of electronic and thermal Energies -1375.885101 Eh
Sum of electronic and thermal Enthalpies -1375.884157 Eh
Sum of electronic and thermal Free Energies -1375.970290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4734 0.4233 -2.1904 3.3309

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1878 -151.2241 -169.3000 4.4731 -8.1528 -18.7398

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