GENERAL INFO

Title: 000246850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151386
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: -580.864735110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3897 -0.8930 -1.1938 1.5409

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4805 -77.3902 -85.1875 0.0050 0.5877 -3.7490

JOB |

Energies

Energy Value Units
SCF Done: -580.864723553 Eh
Zero-point correction 0.290777 Eh
Thermal correction to Energy 0.305122 Eh
Thermal correction to Enthalpy 0.306066 Eh
Thermal correction to Gibbs Free Energy 0.247694 Eh
Sum of electronic and zero-point Energies -580.573947 Eh
Sum of electronic and thermal Energies -580.559602 Eh
Sum of electronic and thermal Enthalpies -580.558657 Eh
Sum of electronic and thermal Free Energies -580.617029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3882 -0.8198 -1.2456 1.5409

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4317 -77.0159 -85.7021 -0.0609 0.5159 -3.3179

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