GENERAL INFO

Title: 000008050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 O 2
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: -582.049156678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2559 -1.5150 -0.0115 1.5365

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9851 -88.4269 -80.2680 5.9129 0.0786 -0.0451

JOB |

Energies

Energy Value Units
SCF Done: -582.049157985 Eh
Zero-point correction 0.310672 Eh
Thermal correction to Energy 0.327859 Eh
Thermal correction to Enthalpy 0.328803 Eh
Thermal correction to Gibbs Free Energy 0.263401 Eh
Sum of electronic and zero-point Energies -581.738486 Eh
Sum of electronic and thermal Energies -581.721299 Eh
Sum of electronic and thermal Enthalpies -581.720355 Eh
Sum of electronic and thermal Free Energies -581.785757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2538 -1.5153 -0.0154 1.5365

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9670 -88.4202 -80.2684 6.0358 0.0919 -0.0724

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