GENERAL INFO

Title: 000179396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 O 11
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: -1487.80089688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1487 -1.7728 -1.1664 5.5689

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6850 -176.4924 -170.7582 4.9140 -18.1785 -0.1885

JOB |

Energies

Energy Value Units
SCF Done: -1487.80094605 Eh
Zero-point correction 0.406007 Eh
Thermal correction to Energy 0.434522 Eh
Thermal correction to Enthalpy 0.435466 Eh
Thermal correction to Gibbs Free Energy 0.346757 Eh
Sum of electronic and zero-point Energies -1487.394939 Eh
Sum of electronic and thermal Energies -1487.366424 Eh
Sum of electronic and thermal Enthalpies -1487.365480 Eh
Sum of electronic and thermal Free Energies -1487.454189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5901 2.4300 -2.0099 5.5690

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4849 -169.9536 -172.7808 17.3778 12.1038 4.1597

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