GENERAL INFO

Title: 000161036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101818
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: -1298.27190432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 1.4940 -4.5811 4.8185

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5513 -157.1988 -144.8891 -31.6200 13.0530 2.1470

JOB |

Energies

Energy Value Units
SCF Done: -1298.27191889 Eh
Zero-point correction 0.371335 Eh
Thermal correction to Energy 0.396111 Eh
Thermal correction to Enthalpy 0.397056 Eh
Thermal correction to Gibbs Free Energy 0.315266 Eh
Sum of electronic and zero-point Energies -1297.900584 Eh
Sum of electronic and thermal Energies -1297.875808 Eh
Sum of electronic and thermal Enthalpies -1297.874863 Eh
Sum of electronic and thermal Free Energies -1297.956653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0037 1.5711 -4.5551 4.8184

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8531 -154.6276 -145.5625 -30.8832 13.4047 1.8841

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