GENERAL INFO

Title: 000003906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 O 4
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: -1081.96125362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9679 1.4013 0.3701 1.7429

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3777 -148.0823 -147.3062 -2.3783 4.3859 -3.3559

JOB |

Energies

Energy Value Units
SCF Done: -1081.96124349 Eh
Zero-point correction 0.501142 Eh
Thermal correction to Energy 0.530778 Eh
Thermal correction to Enthalpy 0.531722 Eh
Thermal correction to Gibbs Free Energy 0.434861 Eh
Sum of electronic and zero-point Energies -1081.460102 Eh
Sum of electronic and thermal Energies -1081.430465 Eh
Sum of electronic and thermal Enthalpies -1081.429521 Eh
Sum of electronic and thermal Free Energies -1081.526383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9450 1.4227 0.3468 1.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3575 -148.4742 -147.2243 -2.9716 4.5310 -3.2866

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