GENERAL INFO

Title: 000271301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20O9
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: -1525.50115194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8890 -1.3227 -1.1674 7.1113

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3666 -200.3682 -175.7248 -8.1706 10.8230 7.9702

JOB |

Energies

Energy Value Units
SCF Done: -1525.50111809 Eh
Zero-point correction 0.380939 Eh
Thermal correction to Energy 0.409349 Eh
Thermal correction to Enthalpy 0.410294 Eh
Thermal correction to Gibbs Free Energy 0.322219 Eh
Sum of electronic and zero-point Energies -1525.120179 Eh
Sum of electronic and thermal Energies -1525.091769 Eh
Sum of electronic and thermal Enthalpies -1525.090824 Eh
Sum of electronic and thermal Free Energies -1525.178899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8087 -1.3239 1.5664 7.1108

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6102 -201.1152 -175.6462 10.0546 7.3928 -6.4159

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