GENERAL INFO

Title: 000157077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95221
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: -1717.36290578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5891 -2.1538 5.0084 6.0354

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.0349 -190.3645 -206.3476 -18.2957 31.2801 14.8613

JOB |

Energies

Energy Value Units
SCF Done: -1717.36287396 Eh
Zero-point correction 0.464363 Eh
Thermal correction to Energy 0.496437 Eh
Thermal correction to Enthalpy 0.497382 Eh
Thermal correction to Gibbs Free Energy 0.399891 Eh
Sum of electronic and zero-point Energies -1716.898511 Eh
Sum of electronic and thermal Energies -1716.866436 Eh
Sum of electronic and thermal Enthalpies -1716.865492 Eh
Sum of electronic and thermal Free Energies -1716.962983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3776 -2.8881 5.1174 6.0355

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.1591 -183.2531 -204.9552 2.3673 33.7999 0.7686

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