GENERAL INFO

Title: 000245568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O3
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: -654.819447240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2902 1.1223 -2.0997 2.7080

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4821 -87.1031 -89.3944 0.8752 -13.3788 -2.7844

JOB |

Energies

Energy Value Units
SCF Done: -654.819373665 Eh
Zero-point correction 0.272135 Eh
Thermal correction to Energy 0.287526 Eh
Thermal correction to Enthalpy 0.288470 Eh
Thermal correction to Gibbs Free Energy 0.226033 Eh
Sum of electronic and zero-point Energies -654.547239 Eh
Sum of electronic and thermal Energies -654.531847 Eh
Sum of electronic and thermal Enthalpies -654.530903 Eh
Sum of electronic and thermal Free Energies -654.593341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2928 2.0231 1.2527 2.7081

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3526 -84.1806 -91.3299 -7.3165 -10.8149 0.7608

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