GENERAL INFO

Title: 000240157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O4
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: -806.026453727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1085 1.7840 0.9055 2.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0586 -97.4953 -104.9303 -3.6554 -3.6868 -1.5836

JOB |

Energies

Energy Value Units
SCF Done: -806.026353223 Eh
Zero-point correction 0.285627 Eh
Thermal correction to Energy 0.303649 Eh
Thermal correction to Enthalpy 0.304594 Eh
Thermal correction to Gibbs Free Energy 0.237555 Eh
Sum of electronic and zero-point Energies -805.740727 Eh
Sum of electronic and thermal Energies -805.722704 Eh
Sum of electronic and thermal Enthalpies -805.721760 Eh
Sum of electronic and thermal Free Energies -805.788798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3366 1.7847 -0.8464 2.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9947 -96.0735 -104.9478 4.5977 -3.4775 1.3978

Report data Creative Commons License
This HTML file Creative Commons License