GENERAL INFO

Title: 000221409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132873
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: -730.892275447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4471 -3.0110 -0.3084 3.3549

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8133 -92.5003 -97.1435 -12.9862 -2.5465 -4.6656

JOB |

Energies

Energy Value Units
SCF Done: -730.892275253 Eh
Zero-point correction 0.281918 Eh
Thermal correction to Energy 0.298897 Eh
Thermal correction to Enthalpy 0.299841 Eh
Thermal correction to Gibbs Free Energy 0.235203 Eh
Sum of electronic and zero-point Energies -730.610357 Eh
Sum of electronic and thermal Energies -730.593378 Eh
Sum of electronic and thermal Enthalpies -730.592434 Eh
Sum of electronic and thermal Free Energies -730.657072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4952 2.9157 0.7204 3.3549

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3754 -90.8189 -98.3335 12.5378 4.2135 -3.8977

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