GENERAL INFO

Title: 000170994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 O 3
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: -657.192393931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9438 0.9592 0.6507 4.1106

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2343 -89.3160 -86.4166 -5.4908 -4.2624 1.2778

JOB |

Energies

Energy Value Units
SCF Done: -657.192375407 Eh
Zero-point correction 0.314588 Eh
Thermal correction to Energy 0.332867 Eh
Thermal correction to Enthalpy 0.333811 Eh
Thermal correction to Gibbs Free Energy 0.265411 Eh
Sum of electronic and zero-point Energies -656.877787 Eh
Sum of electronic and thermal Energies -656.859508 Eh
Sum of electronic and thermal Enthalpies -656.858564 Eh
Sum of electronic and thermal Free Energies -656.926964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9284 1.0312 0.6349 4.1108

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5781 -89.4373 -86.5994 -6.2003 -4.2988 1.2673

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