GENERAL INFO

Title: 000228846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O
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: -505.707727800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6103 2.1970 1.8652 2.9459

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8012 -78.7447 -76.4292 1.1715 1.7736 -3.5287

JOB |

Energies

Energy Value Units
SCF Done: -505.707739057 Eh
Zero-point correction 0.287038 Eh
Thermal correction to Energy 0.300712 Eh
Thermal correction to Enthalpy 0.301656 Eh
Thermal correction to Gibbs Free Energy 0.245250 Eh
Sum of electronic and zero-point Energies -505.420701 Eh
Sum of electronic and thermal Energies -505.407027 Eh
Sum of electronic and thermal Enthalpies -505.406083 Eh
Sum of electronic and thermal Free Energies -505.462489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5949 2.0629 2.0173 2.9459

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7180 -78.2584 -76.9917 0.8828 1.7161 -3.7028

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