GENERAL INFO

Title: 000225864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O3
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: -730.874011191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8661 0.7155 0.7289 2.1273

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0227 -96.7500 -99.2018 3.0635 -2.3409 -1.4426

JOB |

Energies

Energy Value Units
SCF Done: -730.873858906 Eh
Zero-point correction 0.281682 Eh
Thermal correction to Energy 0.297593 Eh
Thermal correction to Enthalpy 0.298537 Eh
Thermal correction to Gibbs Free Energy 0.238645 Eh
Sum of electronic and zero-point Energies -730.592177 Eh
Sum of electronic and thermal Energies -730.576266 Eh
Sum of electronic and thermal Enthalpies -730.575322 Eh
Sum of electronic and thermal Free Energies -730.635214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8732 0.7777 0.6418 2.1274

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3950 -97.2780 -98.8414 2.3225 -2.6966 -1.6617

Report data Creative Commons License
This HTML file Creative Commons License