GENERAL INFO

Title: 000091167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59256
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: -582.061401320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3803 0.6730 -1.2599 1.4781

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5278 -78.4433 -87.0077 -0.5196 -2.9409 0.4804

JOB |

Energies

Energy Value Units
SCF Done: -582.061387745 Eh
Zero-point correction 0.310977 Eh
Thermal correction to Energy 0.327904 Eh
Thermal correction to Enthalpy 0.328849 Eh
Thermal correction to Gibbs Free Energy 0.263582 Eh
Sum of electronic and zero-point Energies -581.750411 Eh
Sum of electronic and thermal Energies -581.733483 Eh
Sum of electronic and thermal Enthalpies -581.732539 Eh
Sum of electronic and thermal Free Energies -581.797806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3876 -0.7424 -1.2180 1.4782

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4220 -78.5261 -86.9747 -0.3008 3.0176 -0.9495

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