GENERAL INFO

Title: 000105235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86839
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: -582.058928617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2954 1.1978 -1.5340 1.9685

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5123 -81.8614 -85.0811 -1.0310 -2.9045 4.3238

JOB |

Energies

Energy Value Units
SCF Done: -582.058912879 Eh
Zero-point correction 0.309387 Eh
Thermal correction to Energy 0.326799 Eh
Thermal correction to Enthalpy 0.327743 Eh
Thermal correction to Gibbs Free Energy 0.262638 Eh
Sum of electronic and zero-point Energies -581.749526 Eh
Sum of electronic and thermal Energies -581.732114 Eh
Sum of electronic and thermal Enthalpies -581.731170 Eh
Sum of electronic and thermal Free Energies -581.796275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2973 1.1378 1.5786 1.9685

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4533 -81.6178 -85.4180 1.0878 -2.9115 -4.1659

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