GENERAL INFO

Title: 000092065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 O 2
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: -737.825106693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2590 -1.2277 -0.2545 2.5836

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9464 -112.4905 -104.0396 -15.8726 -2.7865 -1.0946

JOB |

Energies

Energy Value Units
SCF Done: -737.825064689 Eh
Zero-point correction 0.398650 Eh
Thermal correction to Energy 0.420116 Eh
Thermal correction to Enthalpy 0.421061 Eh
Thermal correction to Gibbs Free Energy 0.342808 Eh
Sum of electronic and zero-point Energies -737.426415 Eh
Sum of electronic and thermal Energies -737.404948 Eh
Sum of electronic and thermal Enthalpies -737.404004 Eh
Sum of electronic and thermal Free Energies -737.482256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2546 -1.2591 -0.0794 2.5836

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1069 -112.7824 -103.8974 -16.2940 -0.5099 0.1337

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