GENERAL INFO

Title: 000221908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130387
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: -580.850280228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0216 -0.4152 -0.2384 1.1282

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1235 -82.0225 -81.5715 -3.6876 -2.2250 -2.7129

JOB |

Energies

Energy Value Units
SCF Done: -580.850201917 Eh
Zero-point correction 0.291401 Eh
Thermal correction to Energy 0.305141 Eh
Thermal correction to Enthalpy 0.306085 Eh
Thermal correction to Gibbs Free Energy 0.252184 Eh
Sum of electronic and zero-point Energies -580.558801 Eh
Sum of electronic and thermal Energies -580.545061 Eh
Sum of electronic and thermal Enthalpies -580.544117 Eh
Sum of electronic and thermal Free Energies -580.598018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0223 0.1823 -0.4419 1.1286

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2191 -79.3380 -84.2853 -1.5361 3.9774 1.1029

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