GENERAL INFO

Title: 000192437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 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: -1566.32040252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5249 7.6274 -2.1816 8.0785

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.9267 -173.5571 -171.0805 7.0221 -8.2326 -14.9859

JOB |

Energies

Energy Value Units
SCF Done: -1566.32034419 Eh
Zero-point correction 0.464143 Eh
Thermal correction to Energy 0.494281 Eh
Thermal correction to Enthalpy 0.495226 Eh
Thermal correction to Gibbs Free Energy 0.402406 Eh
Sum of electronic and zero-point Energies -1565.856201 Eh
Sum of electronic and thermal Energies -1565.826063 Eh
Sum of electronic and thermal Enthalpies -1565.825119 Eh
Sum of electronic and thermal Free Energies -1565.917938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9137 -5.4699 0.5954 8.0775

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9513 -185.6928 -176.8848 -19.0998 13.8821 -8.3659

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