GENERAL INFO

Title: 000183929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: -1112.08353421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3117 -1.3038 2.0966 3.3823

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6862 -143.0331 -141.3532 1.5230 9.0386 -0.9597

JOB |

Energies

Energy Value Units
SCF Done: -1112.08349140 Eh
Zero-point correction 0.378339 Eh
Thermal correction to Energy 0.405096 Eh
Thermal correction to Enthalpy 0.406040 Eh
Thermal correction to Gibbs Free Energy 0.316687 Eh
Sum of electronic and zero-point Energies -1111.705153 Eh
Sum of electronic and thermal Energies -1111.678396 Eh
Sum of electronic and thermal Enthalpies -1111.677452 Eh
Sum of electronic and thermal Free Energies -1111.766804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1881 -0.9346 2.4038 3.3822

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5746 -143.6550 -140.1699 4.0887 7.7347 -0.9929

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