GENERAL INFO

Title: 000077465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48031
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: -582.059797855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6169 -1.0333 -1.6054 2.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9262 -79.5569 -85.0797 -3.3757 -2.1269 -5.8410

JOB |

Energies

Energy Value Units
SCF Done: -582.059796594 Eh
Zero-point correction 0.309947 Eh
Thermal correction to Energy 0.327427 Eh
Thermal correction to Enthalpy 0.328372 Eh
Thermal correction to Gibbs Free Energy 0.261559 Eh
Sum of electronic and zero-point Energies -581.749850 Eh
Sum of electronic and thermal Energies -581.732369 Eh
Sum of electronic and thermal Enthalpies -581.731425 Eh
Sum of electronic and thermal Free Energies -581.798237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4190 -1.0820 -1.6364 2.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5225 -80.7325 -85.6462 -3.6244 -1.0928 -6.1404

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