GENERAL INFO

Title: 000073081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45116
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: -1295.96023394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1226 3.3088 2.4917 8.2394

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0557 -140.7640 -148.4248 29.0880 -4.2388 -7.8156

JOB |

Energies

Energy Value Units
SCF Done: -1295.96029241 Eh
Zero-point correction 0.324797 Eh
Thermal correction to Energy 0.348973 Eh
Thermal correction to Enthalpy 0.349917 Eh
Thermal correction to Gibbs Free Energy 0.269203 Eh
Sum of electronic and zero-point Energies -1295.635495 Eh
Sum of electronic and thermal Energies -1295.611319 Eh
Sum of electronic and thermal Enthalpies -1295.610375 Eh
Sum of electronic and thermal Free Energies -1295.691090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9363 1.1868 -4.2857 8.2394

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3309 -138.4175 -153.3554 -24.7536 14.6577 -1.3684

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