GENERAL INFO

Title: 000127695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 O 10
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: -1412.80016182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1819 -1.2624 -0.9745 1.6051

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9640 -141.4172 -170.3383 2.0121 4.0856 6.3985

JOB |

Energies

Energy Value Units
SCF Done: -1412.80015479 Eh
Zero-point correction 0.396695 Eh
Thermal correction to Energy 0.427918 Eh
Thermal correction to Enthalpy 0.428862 Eh
Thermal correction to Gibbs Free Energy 0.328126 Eh
Sum of electronic and zero-point Energies -1412.403460 Eh
Sum of electronic and thermal Energies -1412.372237 Eh
Sum of electronic and thermal Enthalpies -1412.371292 Eh
Sum of electronic and thermal Free Energies -1412.472029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2018 1.2566 -0.9781 1.6051

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1700 -141.4900 -169.9672 1.8528 -4.5803 -6.6753

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