GENERAL INFO

Title: 000106418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84481
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: -582.055532180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7219 1.6232 -0.3735 1.8153

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7868 -88.9214 -81.6143 -1.7653 0.1074 2.2818

JOB |

Energies

Energy Value Units
SCF Done: -582.055429670 Eh
Zero-point correction 0.309206 Eh
Thermal correction to Energy 0.325659 Eh
Thermal correction to Enthalpy 0.326603 Eh
Thermal correction to Gibbs Free Energy 0.263496 Eh
Sum of electronic and zero-point Energies -581.746223 Eh
Sum of electronic and thermal Energies -581.729771 Eh
Sum of electronic and thermal Enthalpies -581.728827 Eh
Sum of electronic and thermal Free Energies -581.791934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7262 -1.6608 0.1028 1.8155

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8042 -89.6253 -80.9776 -1.7994 0.3602 0.1519

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