GENERAL INFO

Title: 000181675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106011
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: -691.660461927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4607 1.6485 2.5677 3.0859

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8210 -86.4281 -90.3199 0.2644 1.0144 -0.1420

JOB |

Energies

Energy Value Units
SCF Done: -691.660479350 Eh
Zero-point correction 0.254895 Eh
Thermal correction to Energy 0.270811 Eh
Thermal correction to Enthalpy 0.271755 Eh
Thermal correction to Gibbs Free Energy 0.207914 Eh
Sum of electronic and zero-point Energies -691.405584 Eh
Sum of electronic and thermal Energies -691.389668 Eh
Sum of electronic and thermal Enthalpies -691.388724 Eh
Sum of electronic and thermal Free Energies -691.452566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5447 -2.8581 1.0283 3.0859

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6928 -87.9841 -88.5157 0.6167 -1.3046 1.7338

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