GENERAL INFO

Title: 000182279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118283
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: -1298.24833582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5069 0.3879 2.1257 4.9981

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6880 -149.1037 -162.1797 6.5058 7.1462 11.2392

JOB |

Energies

Energy Value Units
SCF Done: -1298.24838045 Eh
Zero-point correction 0.370319 Eh
Thermal correction to Energy 0.395225 Eh
Thermal correction to Enthalpy 0.396170 Eh
Thermal correction to Gibbs Free Energy 0.315331 Eh
Sum of electronic and zero-point Energies -1297.878061 Eh
Sum of electronic and thermal Energies -1297.853155 Eh
Sum of electronic and thermal Enthalpies -1297.852211 Eh
Sum of electronic and thermal Free Energies -1297.933049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5938 -1.9161 0.4606 4.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5119 -150.9782 -159.9872 9.6345 2.4086 12.2807

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