GENERAL INFO

Title: 000244478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149199
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: -691.642054849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7107 1.5454 -1.5751 2.3183

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7748 -89.0573 -87.5459 -0.6208 8.0335 0.4554

JOB |

Energies

Energy Value Units
SCF Done: -691.642017436 Eh
Zero-point correction 0.255398 Eh
Thermal correction to Energy 0.270320 Eh
Thermal correction to Enthalpy 0.271264 Eh
Thermal correction to Gibbs Free Energy 0.210099 Eh
Sum of electronic and zero-point Energies -691.386619 Eh
Sum of electronic and thermal Energies -691.371698 Eh
Sum of electronic and thermal Enthalpies -691.370754 Eh
Sum of electronic and thermal Free Energies -691.431918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7416 -1.3931 -1.6981 2.3182

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9281 -88.8304 -87.7473 0.5194 -7.2402 -0.3800

Report data Creative Commons License
This HTML file Creative Commons License