GENERAL INFO

Title: 000251199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155210
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: -580.871028144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1916 -1.5640 -1.4287 2.1269

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8299 -81.7341 -83.9248 5.7831 2.4919 -4.4330

JOB |

Energies

Energy Value Units
SCF Done: -580.871021210 Eh
Zero-point correction 0.291198 Eh
Thermal correction to Energy 0.305785 Eh
Thermal correction to Enthalpy 0.306729 Eh
Thermal correction to Gibbs Free Energy 0.248385 Eh
Sum of electronic and zero-point Energies -580.579823 Eh
Sum of electronic and thermal Energies -580.565236 Eh
Sum of electronic and thermal Enthalpies -580.564292 Eh
Sum of electronic and thermal Free Energies -580.622637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1900 1.4997 -1.4961 2.1269

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8504 -81.3523 -84.3012 5.6393 -2.6302 4.3634

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