GENERAL INFO

Title: 000114969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 O 3
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: -691.664673079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2593 -0.7267 1.3469 1.9819

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4432 -88.9564 -86.7721 13.1646 1.7715 1.4468

JOB |

Energies

Energy Value Units
SCF Done: -691.664504260 Eh
Zero-point correction 0.256781 Eh
Thermal correction to Energy 0.271238 Eh
Thermal correction to Enthalpy 0.272183 Eh
Thermal correction to Gibbs Free Energy 0.214664 Eh
Sum of electronic and zero-point Energies -691.407723 Eh
Sum of electronic and thermal Energies -691.393266 Eh
Sum of electronic and thermal Enthalpies -691.392322 Eh
Sum of electronic and thermal Free Energies -691.449840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3780 -0.5488 1.3137 1.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5406 -92.9341 -86.6725 13.8241 1.9724 1.3477

Report data Creative Commons License
This HTML file Creative Commons License