GENERAL INFO

Title: 000073607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 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: -1602.98044925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0160 -0.0432 1.3154 5.1858

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9041 -183.1318 -189.7448 -19.1625 -9.4924 4.1826

JOB |

Energies

Energy Value Units
SCF Done: -1602.98037366 Eh
Zero-point correction 0.431297 Eh
Thermal correction to Energy 0.461544 Eh
Thermal correction to Enthalpy 0.462488 Eh
Thermal correction to Gibbs Free Energy 0.368653 Eh
Sum of electronic and zero-point Energies -1602.549077 Eh
Sum of electronic and thermal Energies -1602.518830 Eh
Sum of electronic and thermal Enthalpies -1602.517886 Eh
Sum of electronic and thermal Free Energies -1602.611721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8259 1.1227 1.5308 5.1859

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9595 -190.5022 -179.9976 -8.6979 18.8264 -4.2127

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