GENERAL INFO

Title: 000237217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22O2
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: -582.062608752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3865 -0.7447 -1.4838 1.7046

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6108 -79.3317 -88.2085 -3.9295 -0.3153 -2.6273

JOB |

Energies

Energy Value Units
SCF Done: -582.062640714 Eh
Zero-point correction 0.309664 Eh
Thermal correction to Energy 0.326828 Eh
Thermal correction to Enthalpy 0.327772 Eh
Thermal correction to Gibbs Free Energy 0.263726 Eh
Sum of electronic and zero-point Energies -581.752977 Eh
Sum of electronic and thermal Energies -581.735813 Eh
Sum of electronic and thermal Enthalpies -581.734869 Eh
Sum of electronic and thermal Free Energies -581.798915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4574 -0.6525 1.5067 1.7044

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2356 -79.4952 -88.5029 3.6554 -0.0496 2.3502

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