GENERAL INFO

Title: 000140611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -774.875921678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3209 -0.6086 0.6567 3.4395

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9236 -108.7995 -108.6783 1.2793 -7.5062 -2.2967

JOB |

Energies

Energy Value Units
SCF Done: -774.875947313 Eh
Zero-point correction 0.397097 Eh
Thermal correction to Energy 0.419391 Eh
Thermal correction to Enthalpy 0.420335 Eh
Thermal correction to Gibbs Free Energy 0.340901 Eh
Sum of electronic and zero-point Energies -774.478850 Eh
Sum of electronic and thermal Energies -774.456557 Eh
Sum of electronic and thermal Enthalpies -774.455613 Eh
Sum of electronic and thermal Free Energies -774.535046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3286 -0.4945 0.7116 3.4395

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7666 -109.6874 -107.5371 0.2350 -6.9071 -2.0601

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