GENERAL INFO

Title: 000184999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1716.19388228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3602 -2.6216 5.2569 5.8854

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6495 -218.4054 -208.7629 -15.4866 -4.5553 -17.0655

JOB |

Energies

Energy Value Units
SCF Done: -1716.19376716 Eh
Zero-point correction 0.440168 Eh
Thermal correction to Energy 0.472641 Eh
Thermal correction to Enthalpy 0.473586 Eh
Thermal correction to Gibbs Free Energy 0.376030 Eh
Sum of electronic and zero-point Energies -1715.753600 Eh
Sum of electronic and thermal Energies -1715.721126 Eh
Sum of electronic and thermal Enthalpies -1715.720182 Eh
Sum of electronic and thermal Free Energies -1715.817737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3866 -2.5582 -5.2867 5.8858

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3098 -222.2191 -207.9634 11.9521 -0.9614 16.7589

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