GENERAL INFO

Title: 000157079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95219
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: -1717.35479166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6422 -4.2634 -7.3670 10.7967

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.2281 -210.0350 -201.9845 7.7457 8.5415 -11.9929

JOB |

Energies

Energy Value Units
SCF Done: -1717.35487506 Eh
Zero-point correction 0.464893 Eh
Thermal correction to Energy 0.497005 Eh
Thermal correction to Enthalpy 0.497949 Eh
Thermal correction to Gibbs Free Energy 0.399381 Eh
Sum of electronic and zero-point Energies -1716.889982 Eh
Sum of electronic and thermal Energies -1716.857870 Eh
Sum of electronic and thermal Enthalpies -1716.856926 Eh
Sum of electronic and thermal Free Energies -1716.955494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4720 4.3952 7.4403 10.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.9147 -209.6375 -203.1908 -6.8576 -8.4456 -12.6181

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