GENERAL INFO

Title: 000156312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 O 7
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: -1187.21628965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8535 -0.8814 -2.5513 2.8310

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9501 -138.2089 -143.6823 -13.9373 -7.8844 -5.8611

JOB |

Energies

Energy Value Units
SCF Done: -1187.21629886 Eh
Zero-point correction 0.389443 Eh
Thermal correction to Energy 0.413467 Eh
Thermal correction to Enthalpy 0.414411 Eh
Thermal correction to Gibbs Free Energy 0.337645 Eh
Sum of electronic and zero-point Energies -1186.826856 Eh
Sum of electronic and thermal Energies -1186.802832 Eh
Sum of electronic and thermal Enthalpies -1186.801888 Eh
Sum of electronic and thermal Free Energies -1186.878654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9703 0.4325 2.6248 2.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0719 -135.1757 -144.9165 11.3842 9.7770 -3.8660

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