GENERAL INFO

Title: 000004272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -1109.77262894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0829 4.2883 1.0543 5.3856

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2232 -143.4279 -135.0256 8.0092 -3.7291 4.4402

JOB |

Energies

Energy Value Units
SCF Done: -1109.77260162 Eh
Zero-point correction 0.338767 Eh
Thermal correction to Energy 0.362328 Eh
Thermal correction to Enthalpy 0.363272 Eh
Thermal correction to Gibbs Free Energy 0.285751 Eh
Sum of electronic and zero-point Energies -1109.433834 Eh
Sum of electronic and thermal Energies -1109.410274 Eh
Sum of electronic and thermal Enthalpies -1109.409329 Eh
Sum of electronic and thermal Free Energies -1109.486850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1194 -3.3889 -0.7443 5.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7460 -142.4635 -138.0766 3.4790 -2.2992 6.9110

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