GENERAL INFO

Title: 000230170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O3
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: -691.659731450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0205 2.5554 2.1715 3.3535

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3614 -87.0307 -89.2977 2.9671 3.0988 -0.8009

JOB |

Energies

Energy Value Units
SCF Done: -691.659794077 Eh
Zero-point correction 0.254341 Eh
Thermal correction to Energy 0.270221 Eh
Thermal correction to Enthalpy 0.271165 Eh
Thermal correction to Gibbs Free Energy 0.208845 Eh
Sum of electronic and zero-point Energies -691.405453 Eh
Sum of electronic and thermal Energies -691.389573 Eh
Sum of electronic and thermal Enthalpies -691.388629 Eh
Sum of electronic and thermal Free Energies -691.450949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1505 2.6543 2.0435 3.3532

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9881 -87.6687 -89.2718 2.6422 3.4196 -1.2462

Report data Creative Commons License
This HTML file Creative Commons License