GENERAL INFO

Title: 000129663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 O 11
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: -1678.12648496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9644 1.7463 0.8530 8.1981

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9375 -193.3858 -200.0650 -21.3429 -4.1765 3.4492

JOB |

Energies

Energy Value Units
SCF Done: -1678.12643645 Eh
Zero-point correction 0.435187 Eh
Thermal correction to Energy 0.466534 Eh
Thermal correction to Enthalpy 0.467478 Eh
Thermal correction to Gibbs Free Energy 0.371326 Eh
Sum of electronic and zero-point Energies -1677.691249 Eh
Sum of electronic and thermal Energies -1677.659902 Eh
Sum of electronic and thermal Enthalpies -1677.658958 Eh
Sum of electronic and thermal Free Energies -1677.755111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7932 -0.0947 -2.5437 8.1984

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8351 -201.5835 -189.9115 8.6110 21.2131 2.5627

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