GENERAL INFO

Title: 000189559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -1295.88677882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0305 4.8482 0.5517 4.8796

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4678 -139.6291 -144.5292 -2.1273 7.3224 -3.5701

JOB |

Energies

Energy Value Units
SCF Done: -1295.88677913 Eh
Zero-point correction 0.326297 Eh
Thermal correction to Energy 0.349953 Eh
Thermal correction to Enthalpy 0.350897 Eh
Thermal correction to Gibbs Free Energy 0.272659 Eh
Sum of electronic and zero-point Energies -1295.560482 Eh
Sum of electronic and thermal Energies -1295.536826 Eh
Sum of electronic and thermal Enthalpies -1295.535882 Eh
Sum of electronic and thermal Free Energies -1295.614120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7406 -2.4417 -4.1597 4.8799

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5066 -138.7986 -144.5345 6.0700 -4.0128 4.2466

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