GENERAL INFO

Title: 000109345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28 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: -736.858465383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7157 -2.6417 2.9917 4.8274

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5552 -103.8099 -101.5820 -8.1775 12.2795 5.8865

JOB |

Energies

Energy Value Units
SCF Done: -736.858507100 Eh
Zero-point correction 0.392466 Eh
Thermal correction to Energy 0.413979 Eh
Thermal correction to Enthalpy 0.414923 Eh
Thermal correction to Gibbs Free Energy 0.337503 Eh
Sum of electronic and zero-point Energies -736.466041 Eh
Sum of electronic and thermal Energies -736.444528 Eh
Sum of electronic and thermal Enthalpies -736.443584 Eh
Sum of electronic and thermal Free Energies -736.521004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7248 -3.0417 -2.5741 4.8273

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5788 -105.1195 -99.8656 9.6723 10.9715 -5.1657

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