GENERAL INFO

Title: 000107929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84699
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: -1039.30923942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3525 2.1873 2.2553 3.9249

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7248 -126.0797 -136.4826 2.5869 4.6879 -0.3869

JOB |

Energies

Energy Value Units
SCF Done: -1039.30921931 Eh
Zero-point correction 0.428031 Eh
Thermal correction to Energy 0.449827 Eh
Thermal correction to Enthalpy 0.450771 Eh
Thermal correction to Gibbs Free Energy 0.379656 Eh
Sum of electronic and zero-point Energies -1038.881189 Eh
Sum of electronic and thermal Energies -1038.859392 Eh
Sum of electronic and thermal Enthalpies -1038.858448 Eh
Sum of electronic and thermal Free Energies -1038.929564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3334 -2.2248 -2.2385 3.9250

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5112 -126.0935 -136.6012 -2.5567 -4.5823 -0.5791

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