GENERAL INFO

Title: 000184283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1227.53704446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9484 -0.1926 -1.2747 1.6004

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6275 -155.6257 -149.0678 10.7408 -0.7211 9.3993

JOB |

Energies

Energy Value Units
SCF Done: -1227.53702304 Eh
Zero-point correction 0.425842 Eh
Thermal correction to Energy 0.451334 Eh
Thermal correction to Enthalpy 0.452278 Eh
Thermal correction to Gibbs Free Energy 0.370634 Eh
Sum of electronic and zero-point Energies -1227.111181 Eh
Sum of electronic and thermal Energies -1227.085689 Eh
Sum of electronic and thermal Enthalpies -1227.084745 Eh
Sum of electronic and thermal Free Energies -1227.166389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6847 0.6717 1.2798 1.5994

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8713 -145.5116 -154.1283 -12.6254 3.7813 10.2918

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