GENERAL INFO

Title: 000235077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O3
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: -730.916939270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4869 -1.0681 0.3477 1.8635

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0462 -92.4477 -97.7116 -0.7678 -2.9360 1.4138

JOB |

Energies

Energy Value Units
SCF Done: -730.916958887 Eh
Zero-point correction 0.281319 Eh
Thermal correction to Energy 0.298743 Eh
Thermal correction to Enthalpy 0.299687 Eh
Thermal correction to Gibbs Free Energy 0.235132 Eh
Sum of electronic and zero-point Energies -730.635640 Eh
Sum of electronic and thermal Energies -730.618216 Eh
Sum of electronic and thermal Enthalpies -730.617272 Eh
Sum of electronic and thermal Free Energies -730.681827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4464 1.1601 -0.1881 1.8636

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5129 -92.3837 -97.9763 -0.4862 0.8247 1.6270

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