GENERAL INFO

Title: 000104381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 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: -1039.37828252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3710 1.5126 0.5365 1.6472

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7814 -128.2773 -130.6826 2.8931 4.1707 3.5643

JOB |

Energies

Energy Value Units
SCF Done: -1039.37843115 Eh
Zero-point correction 0.420714 Eh
Thermal correction to Energy 0.447462 Eh
Thermal correction to Enthalpy 0.448406 Eh
Thermal correction to Gibbs Free Energy 0.361274 Eh
Sum of electronic and zero-point Energies -1038.957717 Eh
Sum of electronic and thermal Energies -1038.930969 Eh
Sum of electronic and thermal Enthalpies -1038.930025 Eh
Sum of electronic and thermal Free Energies -1039.017157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3606 1.5444 -0.4450 1.6472

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6362 -127.6726 -131.1754 -3.1761 4.2763 -3.4080

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