GENERAL INFO

Title: 000207342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H34O6
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: -1232.27995152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2235 -1.1003 -3.3629 4.7866

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6920 -175.2338 -151.1350 2.0113 3.0142 3.3713

JOB |

Energies

Energy Value Units
SCF Done: -1232.27997110 Eh
Zero-point correction 0.518238 Eh
Thermal correction to Energy 0.543740 Eh
Thermal correction to Enthalpy 0.544684 Eh
Thermal correction to Gibbs Free Energy 0.468064 Eh
Sum of electronic and zero-point Energies -1231.761733 Eh
Sum of electronic and thermal Energies -1231.736231 Eh
Sum of electronic and thermal Enthalpies -1231.735287 Eh
Sum of electronic and thermal Free Energies -1231.811907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1179 -1.2145 3.4228 4.7866

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9686 -175.0478 -151.3888 -1.8210 2.9917 -4.1370

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