GENERAL INFO

Title: 000189600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 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: -1232.29367476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9526 -3.4304 -0.2446 3.5686

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2152 -173.7777 -154.0198 -0.2814 -1.8636 2.6096

JOB |

Energies

Energy Value Units
SCF Done: -1232.29373411 Eh
Zero-point correction 0.517405 Eh
Thermal correction to Energy 0.543340 Eh
Thermal correction to Enthalpy 0.544284 Eh
Thermal correction to Gibbs Free Energy 0.467220 Eh
Sum of electronic and zero-point Energies -1231.776329 Eh
Sum of electronic and thermal Energies -1231.750395 Eh
Sum of electronic and thermal Enthalpies -1231.749450 Eh
Sum of electronic and thermal Free Energies -1231.826514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9350 3.4198 0.4032 3.5681

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4184 -173.8712 -153.7401 0.0872 2.4233 1.8475

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