GENERAL INFO

Title: 000170034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 O 5
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: -1270.07729860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3646 -4.9518 -0.8515 5.5531

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6474 -162.4880 -161.9352 3.3998 11.8831 1.0014

JOB |

Energies

Energy Value Units
SCF Done: -1270.07726119 Eh
Zero-point correction 0.502333 Eh
Thermal correction to Energy 0.532774 Eh
Thermal correction to Enthalpy 0.533718 Eh
Thermal correction to Gibbs Free Energy 0.431771 Eh
Sum of electronic and zero-point Energies -1269.574928 Eh
Sum of electronic and thermal Energies -1269.544488 Eh
Sum of electronic and thermal Enthalpies -1269.543543 Eh
Sum of electronic and thermal Free Energies -1269.645490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4542 -4.8917 0.9415 5.5532

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1434 -162.8756 -162.0981 -2.5700 11.9076 -0.6718

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