GENERAL INFO

Title: 000030236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20986
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: -730.946495481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1850 -1.9207 0.3752 2.2878

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5778 -96.9703 -98.9081 2.4530 1.1226 0.4811

JOB |

Energies

Energy Value Units
SCF Done: -730.946484429 Eh
Zero-point correction 0.282171 Eh
Thermal correction to Energy 0.298911 Eh
Thermal correction to Enthalpy 0.299856 Eh
Thermal correction to Gibbs Free Energy 0.238036 Eh
Sum of electronic and zero-point Energies -730.664314 Eh
Sum of electronic and thermal Energies -730.647573 Eh
Sum of electronic and thermal Enthalpies -730.646629 Eh
Sum of electronic and thermal Free Energies -730.708448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2138 1.8952 0.4117 2.2879

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4611 -96.6355 -98.8886 2.4438 -1.1949 -0.3785

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