GENERAL INFO

Title: 000240202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24O3
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: -734.483105763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8617 2.2604 1.6106 3.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8396 -97.1075 -100.7426 0.3515 -2.2594 1.0313

JOB |

Energies

Energy Value Units
SCF Done: -734.483098780 Eh
Zero-point correction 0.348335 Eh
Thermal correction to Energy 0.366348 Eh
Thermal correction to Enthalpy 0.367292 Eh
Thermal correction to Gibbs Free Energy 0.305125 Eh
Sum of electronic and zero-point Energies -734.134763 Eh
Sum of electronic and thermal Energies -734.116751 Eh
Sum of electronic and thermal Enthalpies -734.115806 Eh
Sum of electronic and thermal Free Energies -734.177973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8142 -2.3600 -1.5498 3.9864

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8689 -97.0682 -100.8164 -0.2462 2.2771 0.8696

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