GENERAL INFO

Title: 000138697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 O 12
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: -1597.49544109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0035 -0.0007 7.3438 7.3438

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7755 -136.4166 -183.8032 -0.1288 -0.0120 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -1597.49544574 Eh
Zero-point correction 0.341650 Eh
Thermal correction to Energy 0.375334 Eh
Thermal correction to Enthalpy 0.376278 Eh
Thermal correction to Gibbs Free Energy 0.272619 Eh
Sum of electronic and zero-point Energies -1597.153796 Eh
Sum of electronic and thermal Energies -1597.120112 Eh
Sum of electronic and thermal Enthalpies -1597.119168 Eh
Sum of electronic and thermal Free Energies -1597.222826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0017 -7.3438 7.3438

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4134 -136.7789 -186.8130 -0.1226 -0.0071 0.0006

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