GENERAL INFO

Title: 000133710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 O 10
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: -1600.61725176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4407 0.2489 -1.4022 4.6635

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8531 -181.7691 -182.7994 1.4077 1.2016 3.2186

JOB |

Energies

Energy Value Units
SCF Done: -1600.61724138 Eh
Zero-point correction 0.387298 Eh
Thermal correction to Energy 0.415337 Eh
Thermal correction to Enthalpy 0.416281 Eh
Thermal correction to Gibbs Free Energy 0.326289 Eh
Sum of electronic and zero-point Energies -1600.229943 Eh
Sum of electronic and thermal Energies -1600.201904 Eh
Sum of electronic and thermal Enthalpies -1600.200960 Eh
Sum of electronic and thermal Free Energies -1600.290953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4588 0.0444 -1.3653 4.6634

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6524 -179.7917 -184.4676 2.2949 -0.0132 -2.2644

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