GENERAL INFO

Title: 000188832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135174
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: -730.849180051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5736 2.2692 0.1972 2.3489

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6263 -89.6525 -97.1779 -4.5125 2.7407 -2.1906

JOB |

Energies

Energy Value Units
SCF Done: -730.849183234 Eh
Zero-point correction 0.279064 Eh
Thermal correction to Energy 0.296342 Eh
Thermal correction to Enthalpy 0.297286 Eh
Thermal correction to Gibbs Free Energy 0.234562 Eh
Sum of electronic and zero-point Energies -730.570119 Eh
Sum of electronic and thermal Energies -730.552841 Eh
Sum of electronic and thermal Enthalpies -730.551897 Eh
Sum of electronic and thermal Free Energies -730.614621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4853 -2.2593 0.4196 2.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2211 -89.1345 -97.4303 -4.6440 -2.4395 1.4821

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