GENERAL INFO

Title: 000197582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 O 6
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: -1226.27152866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1830 0.4833 0.3566 4.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5332 -156.0939 -155.1738 10.3863 1.4934 -1.0666

JOB |

Energies

Energy Value Units
SCF Done: -1226.27150852 Eh
Zero-point correction 0.403950 Eh
Thermal correction to Energy 0.428309 Eh
Thermal correction to Enthalpy 0.429253 Eh
Thermal correction to Gibbs Free Energy 0.351458 Eh
Sum of electronic and zero-point Energies -1225.867559 Eh
Sum of electronic and thermal Energies -1225.843199 Eh
Sum of electronic and thermal Enthalpies -1225.842255 Eh
Sum of electronic and thermal Free Energies -1225.920050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1882 0.4429 0.3472 4.2258

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.4979 -155.8836 -155.2538 10.0977 1.7797 -1.0367

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