GENERAL INFO

Title: 000226931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143612
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: -730.905052241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4941 3.3872 1.4328 3.7109

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8062 -96.9075 -94.8675 0.6230 1.6809 -2.7538

JOB |

Energies

Energy Value Units
SCF Done: -730.905078896 Eh
Zero-point correction 0.282265 Eh
Thermal correction to Energy 0.299478 Eh
Thermal correction to Enthalpy 0.300422 Eh
Thermal correction to Gibbs Free Energy 0.234652 Eh
Sum of electronic and zero-point Energies -730.622814 Eh
Sum of electronic and thermal Energies -730.605601 Eh
Sum of electronic and thermal Enthalpies -730.604657 Eh
Sum of electronic and thermal Free Energies -730.670427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5831 -3.6640 -0.0672 3.7107

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1310 -98.5725 -93.0876 -0.2012 -1.6517 -1.3867

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