GENERAL INFO

Title: 000128746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -1294.75799592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0539 -2.3820 -3.4947 4.2296

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4731 -144.2403 -159.2010 41.4861 5.6944 -3.1017

JOB |

Energies

Energy Value Units
SCF Done: -1294.75793650 Eh
Zero-point correction 0.304020 Eh
Thermal correction to Energy 0.326500 Eh
Thermal correction to Enthalpy 0.327444 Eh
Thermal correction to Gibbs Free Energy 0.251684 Eh
Sum of electronic and zero-point Energies -1294.453916 Eh
Sum of electronic and thermal Energies -1294.431437 Eh
Sum of electronic and thermal Enthalpies -1294.430492 Eh
Sum of electronic and thermal Free Energies -1294.506253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0703 -2.4453 -3.4500 4.2293

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7055 -144.8090 -158.2515 42.0496 6.3519 -1.8457

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