GENERAL INFO

Title: 000108803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85749
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: -582.028600375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8787 1.3203 0.2888 2.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7730 -82.5011 -84.3438 0.4935 -0.0422 1.1330

JOB |

Energies

Energy Value Units
SCF Done: -582.028595281 Eh
Zero-point correction 0.312024 Eh
Thermal correction to Energy 0.327601 Eh
Thermal correction to Enthalpy 0.328545 Eh
Thermal correction to Gibbs Free Energy 0.269446 Eh
Sum of electronic and zero-point Energies -581.716572 Eh
Sum of electronic and thermal Energies -581.700994 Eh
Sum of electronic and thermal Enthalpies -581.700050 Eh
Sum of electronic and thermal Free Energies -581.759149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8676 -1.3378 0.2796 2.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7061 -82.4592 -84.3533 0.5747 -0.0255 -1.1514

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