GENERAL INFO

Title: 000226353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O6
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: -1146.54517493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6519 5.1595 -2.3913 5.9218

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7929 -136.7276 -143.4804 5.6697 -8.1809 -0.9063

JOB |

Energies

Energy Value Units
SCF Done: -1146.54515704 Eh
Zero-point correction 0.320655 Eh
Thermal correction to Energy 0.345179 Eh
Thermal correction to Enthalpy 0.346124 Eh
Thermal correction to Gibbs Free Energy 0.263766 Eh
Sum of electronic and zero-point Energies -1146.224502 Eh
Sum of electronic and thermal Energies -1146.199978 Eh
Sum of electronic and thermal Enthalpies -1146.199033 Eh
Sum of electronic and thermal Free Energies -1146.281391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4797 -3.3346 4.6652 5.9222

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4499 -141.2676 -139.2445 13.9253 -2.8078 -1.2048

Report data Creative Commons License
This HTML file Creative Commons License