GENERAL INFO

Title: 000031251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20309
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: -582.055160691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5836 1.7014 0.1928 1.8090

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7357 -88.6217 -80.2322 -3.3910 -0.5830 -1.0220

JOB |

Energies

Energy Value Units
SCF Done: -582.055070019 Eh
Zero-point correction 0.310228 Eh
Thermal correction to Energy 0.326726 Eh
Thermal correction to Enthalpy 0.327670 Eh
Thermal correction to Gibbs Free Energy 0.263398 Eh
Sum of electronic and zero-point Energies -581.744842 Eh
Sum of electronic and thermal Energies -581.728344 Eh
Sum of electronic and thermal Enthalpies -581.727400 Eh
Sum of electronic and thermal Free Energies -581.791672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5890 -1.7102 0.0285 1.8090

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6560 -88.7805 -80.1099 -3.4587 0.3033 0.1341

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