GENERAL INFO

Title: 000158942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 O 9
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: -1298.26841300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7013 -0.4020 0.2932 0.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5662 -155.8214 -141.9061 -2.1052 -12.7872 10.2562

JOB |

Energies

Energy Value Units
SCF Done: -1298.26842843 Eh
Zero-point correction 0.367537 Eh
Thermal correction to Energy 0.394130 Eh
Thermal correction to Enthalpy 0.395074 Eh
Thermal correction to Gibbs Free Energy 0.310193 Eh
Sum of electronic and zero-point Energies -1297.900892 Eh
Sum of electronic and thermal Energies -1297.874298 Eh
Sum of electronic and thermal Enthalpies -1297.873354 Eh
Sum of electronic and thermal Free Energies -1297.958236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6852 -0.4208 -0.3044 0.8598

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6771 -154.9928 -142.4506 2.3150 -12.1324 -11.1585

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