GENERAL INFO

Title: 000041063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27715
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: -1232.26075963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5344 -2.3471 0.8509 2.5532

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8028 -150.6483 -154.3447 7.6691 2.2651 -6.6030

JOB |

Energies

Energy Value Units
SCF Done: -1232.26060150 Eh
Zero-point correction 0.511530 Eh
Thermal correction to Energy 0.541010 Eh
Thermal correction to Enthalpy 0.541954 Eh
Thermal correction to Gibbs Free Energy 0.445113 Eh
Sum of electronic and zero-point Energies -1231.749071 Eh
Sum of electronic and thermal Energies -1231.719592 Eh
Sum of electronic and thermal Enthalpies -1231.718647 Eh
Sum of electronic and thermal Free Energies -1231.815488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8066 -2.2624 -0.8635 2.5524

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6159 -152.8539 -154.2409 -10.6642 1.4142 6.9051

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