GENERAL INFO

Title: 000193323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 O 7
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: -1301.37707871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2439 0.9732 1.9720 3.1418

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.9191 -143.0597 -156.4087 2.2373 -17.6714 3.1973

JOB |

Energies

Energy Value Units
SCF Done: -1301.37706001 Eh
Zero-point correction 0.404319 Eh
Thermal correction to Energy 0.432528 Eh
Thermal correction to Enthalpy 0.433473 Eh
Thermal correction to Gibbs Free Energy 0.341743 Eh
Sum of electronic and zero-point Energies -1300.972741 Eh
Sum of electronic and thermal Energies -1300.944532 Eh
Sum of electronic and thermal Enthalpies -1300.943587 Eh
Sum of electronic and thermal Free Energies -1301.035317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1450 -1.4829 1.7515 3.1413

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5785 -155.7022 -145.9765 -19.6744 7.5602 -0.4762

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