GENERAL INFO

Title: 000093838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 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: -811.814336680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8548 -0.3371 -2.4651 3.1033

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9865 -110.2588 -109.9513 7.0326 4.8729 -2.7946

JOB |

Energies

Energy Value Units
SCF Done: -811.814356531 Eh
Zero-point correction 0.383735 Eh
Thermal correction to Energy 0.402554 Eh
Thermal correction to Enthalpy 0.403498 Eh
Thermal correction to Gibbs Free Energy 0.339438 Eh
Sum of electronic and zero-point Energies -811.430621 Eh
Sum of electronic and thermal Energies -811.411803 Eh
Sum of electronic and thermal Enthalpies -811.410859 Eh
Sum of electronic and thermal Free Energies -811.474919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7325 0.5480 -2.5149 3.1027

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7523 -111.3820 -110.0725 7.1430 -4.4499 3.3282

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