GENERAL INFO

Title: 000024838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16585
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: -582.055969228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0733 0.6339 -1.4578 1.9181

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0752 -81.7169 -86.4818 2.8837 -6.5741 2.9405

JOB |

Energies

Energy Value Units
SCF Done: -582.055966312 Eh
Zero-point correction 0.310785 Eh
Thermal correction to Energy 0.327964 Eh
Thermal correction to Enthalpy 0.328908 Eh
Thermal correction to Gibbs Free Energy 0.263613 Eh
Sum of electronic and zero-point Energies -581.745181 Eh
Sum of electronic and thermal Energies -581.728002 Eh
Sum of electronic and thermal Enthalpies -581.727058 Eh
Sum of electronic and thermal Free Energies -581.792353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0667 0.6003 -1.4768 1.9181

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1434 -81.6248 -86.6994 2.7300 -6.7149 2.8985

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