GENERAL INFO

Title: 000158851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96834
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: -1717.35937928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5370 -3.6328 0.8928 4.5201

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.4027 -194.2073 -201.1420 11.3691 0.9597 -33.6632

JOB |

Energies

Energy Value Units
SCF Done: -1717.35934184 Eh
Zero-point correction 0.460743 Eh
Thermal correction to Energy 0.494718 Eh
Thermal correction to Enthalpy 0.495662 Eh
Thermal correction to Gibbs Free Energy 0.392550 Eh
Sum of electronic and zero-point Energies -1716.898599 Eh
Sum of electronic and thermal Energies -1716.864624 Eh
Sum of electronic and thermal Enthalpies -1716.863680 Eh
Sum of electronic and thermal Free Energies -1716.966792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8549 -3.2973 -1.1884 4.5204

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.6479 -206.5304 -190.7613 -13.5589 -3.8716 32.0262

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