GENERAL INFO

Title: 000224763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130709
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: -691.660266232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6172 2.6798 0.7724 3.8246

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0538 -91.8957 -88.3312 3.8877 -6.1310 0.1686

JOB |

Energies

Energy Value Units
SCF Done: -691.660257792 Eh
Zero-point correction 0.254785 Eh
Thermal correction to Energy 0.270365 Eh
Thermal correction to Enthalpy 0.271309 Eh
Thermal correction to Gibbs Free Energy 0.209982 Eh
Sum of electronic and zero-point Energies -691.405473 Eh
Sum of electronic and thermal Energies -691.389893 Eh
Sum of electronic and thermal Enthalpies -691.388949 Eh
Sum of electronic and thermal Free Energies -691.450275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5950 -2.7591 -0.5312 3.8248

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0205 -91.9504 -88.4741 -3.8808 6.2396 0.4842

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