GENERAL INFO

Title: 000282452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191235
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: -691.661033608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3090 -1.2241 1.0157 1.6204

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8886 -84.4894 -90.9093 0.9253 1.6939 1.4863

JOB |

Energies

Energy Value Units
SCF Done: -691.661013992 Eh
Zero-point correction 0.253844 Eh
Thermal correction to Energy 0.270217 Eh
Thermal correction to Enthalpy 0.271161 Eh
Thermal correction to Gibbs Free Energy 0.206610 Eh
Sum of electronic and zero-point Energies -691.407170 Eh
Sum of electronic and thermal Energies -691.390797 Eh
Sum of electronic and thermal Enthalpies -691.389853 Eh
Sum of electronic and thermal Free Energies -691.454404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2729 -1.2639 -0.9763 1.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8181 -84.6847 -91.0090 -0.6950 1.4350 -1.6811

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