GENERAL INFO

Title: 000297233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189111
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: -691.646207906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6870 2.1194 2.4851 3.6761

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4662 -90.2820 -93.4866 -3.5428 -0.2436 -0.3683

JOB |

Energies

Energy Value Units
SCF Done: -691.646310472 Eh
Zero-point correction 0.256922 Eh
Thermal correction to Energy 0.271291 Eh
Thermal correction to Enthalpy 0.272235 Eh
Thermal correction to Gibbs Free Energy 0.215307 Eh
Sum of electronic and zero-point Energies -691.389388 Eh
Sum of electronic and thermal Energies -691.375019 Eh
Sum of electronic and thermal Enthalpies -691.374075 Eh
Sum of electronic and thermal Free Energies -691.431003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6257 1.8324 -2.7413 3.6763

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3770 -90.5230 -93.9501 3.6487 -0.1281 0.4726

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