GENERAL INFO

Title: 000182443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 3
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: -730.921474466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2177 -1.5123 -0.2334 3.5630

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6077 -95.2934 -93.8402 -10.3001 -2.4748 -0.6045

JOB |

Energies

Energy Value Units
SCF Done: -730.921515526 Eh
Zero-point correction 0.283189 Eh
Thermal correction to Energy 0.300036 Eh
Thermal correction to Enthalpy 0.300981 Eh
Thermal correction to Gibbs Free Energy 0.236976 Eh
Sum of electronic and zero-point Energies -730.638326 Eh
Sum of electronic and thermal Energies -730.621479 Eh
Sum of electronic and thermal Enthalpies -730.620535 Eh
Sum of electronic and thermal Free Energies -730.684540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3179 1.2618 0.3111 3.5633

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3111 -93.8613 -93.8712 9.1425 3.1811 -0.3840

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