GENERAL INFO

Title: 000133151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 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: -1525.51998080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6864 -1.9510 1.9865 3.8690

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7218 -216.5458 -166.9244 12.9240 1.1530 -0.6530

JOB |

Energies

Energy Value Units
SCF Done: -1525.51999499 Eh
Zero-point correction 0.381470 Eh
Thermal correction to Energy 0.409810 Eh
Thermal correction to Enthalpy 0.410754 Eh
Thermal correction to Gibbs Free Energy 0.323263 Eh
Sum of electronic and zero-point Energies -1525.138525 Eh
Sum of electronic and thermal Energies -1525.110185 Eh
Sum of electronic and thermal Enthalpies -1525.109241 Eh
Sum of electronic and thermal Free Energies -1525.196732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6945 -2.0608 1.8606 3.8690

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6983 -216.5931 -167.1484 11.2174 0.7658 -2.9277

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