GENERAL INFO

Title: 000248322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150651
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: -691.616387687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4550 1.3719 -2.6869 3.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4836 -87.3617 -90.8412 6.3061 -1.9583 6.7322

JOB |

Energies

Energy Value Units
SCF Done: -691.616371725 Eh
Zero-point correction 0.253570 Eh
Thermal correction to Energy 0.268776 Eh
Thermal correction to Enthalpy 0.269720 Eh
Thermal correction to Gibbs Free Energy 0.209363 Eh
Sum of electronic and zero-point Energies -691.362802 Eh
Sum of electronic and thermal Energies -691.347595 Eh
Sum of electronic and thermal Enthalpies -691.346651 Eh
Sum of electronic and thermal Free Energies -691.407008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 3.0508 0.0371 3.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9119 -93.2709 -81.8438 5.4835 4.8483 -0.9489

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