GENERAL INFO

Title: 000122602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91853
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: -582.030973492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8243 1.3668 -0.0004 2.2795

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1026 -81.5847 -85.2475 -0.1694 0.0003 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -582.030969711 Eh
Zero-point correction 0.310587 Eh
Thermal correction to Energy 0.326094 Eh
Thermal correction to Enthalpy 0.327038 Eh
Thermal correction to Gibbs Free Energy 0.270651 Eh
Sum of electronic and zero-point Energies -581.720383 Eh
Sum of electronic and thermal Energies -581.704876 Eh
Sum of electronic and thermal Enthalpies -581.703931 Eh
Sum of electronic and thermal Free Energies -581.760319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8293 -1.3601 -0.0001 2.2795

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0623 -81.5992 -85.2474 0.1584 0.0000 0.0001

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