GENERAL INFO

Title: 000183137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 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: -1717.36084158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2299 -3.3008 0.8488 3.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7786 -208.8941 -205.5103 18.2249 -9.7653 -1.5961

JOB |

Energies

Energy Value Units
SCF Done: -1717.36078798 Eh
Zero-point correction 0.460262 Eh
Thermal correction to Energy 0.493433 Eh
Thermal correction to Enthalpy 0.494378 Eh
Thermal correction to Gibbs Free Energy 0.395707 Eh
Sum of electronic and zero-point Energies -1716.900526 Eh
Sum of electronic and thermal Energies -1716.867355 Eh
Sum of electronic and thermal Enthalpies -1716.866410 Eh
Sum of electronic and thermal Free Energies -1716.965081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2048 -3.0210 1.5968 3.6232

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3970 -208.7147 -205.6473 17.4125 -12.3943 -0.4942

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