GENERAL INFO

Title: 000228768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142111
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: -691.666749984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6357 0.7364 -0.0861 1.7959

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3164 -93.1896 -91.1076 -9.3477 5.1727 -0.4611

JOB |

Energies

Energy Value Units
SCF Done: -691.666730802 Eh
Zero-point correction 0.254453 Eh
Thermal correction to Energy 0.270353 Eh
Thermal correction to Enthalpy 0.271297 Eh
Thermal correction to Gibbs Free Energy 0.210110 Eh
Sum of electronic and zero-point Energies -691.412278 Eh
Sum of electronic and thermal Energies -691.396378 Eh
Sum of electronic and thermal Enthalpies -691.395434 Eh
Sum of electronic and thermal Free Energies -691.456621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6334 0.6751 0.3181 1.7958

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7207 -93.0393 -91.6965 8.7748 5.2632 -0.3522

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