GENERAL INFO

Title: 000236298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O2
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: -580.835134759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1066 -1.1219 1.4922 2.1702

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8862 -82.6731 -81.7065 -0.5936 -0.4759 -0.9621

JOB |

Energies

Energy Value Units
SCF Done: -580.835149344 Eh
Zero-point correction 0.292228 Eh
Thermal correction to Energy 0.305703 Eh
Thermal correction to Enthalpy 0.306647 Eh
Thermal correction to Gibbs Free Energy 0.252512 Eh
Sum of electronic and zero-point Energies -580.542922 Eh
Sum of electronic and thermal Energies -580.529446 Eh
Sum of electronic and thermal Enthalpies -580.528502 Eh
Sum of electronic and thermal Free Energies -580.582637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1050 -1.6263 0.9190 2.1703

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9832 -81.8947 -82.4679 -0.4599 -0.7155 -1.0683

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