GENERAL INFO

Title: 000069350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -699.808109099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3578 0.0479 1.4982 2.0225

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7181 -93.9030 -107.1163 4.2506 7.5566 -1.2285

JOB |

Energies

Energy Value Units
SCF Done: -699.808118443 Eh
Zero-point correction 0.394725 Eh
Thermal correction to Energy 0.414804 Eh
Thermal correction to Enthalpy 0.415748 Eh
Thermal correction to Gibbs Free Energy 0.343438 Eh
Sum of electronic and zero-point Energies -699.413394 Eh
Sum of electronic and thermal Energies -699.393314 Eh
Sum of electronic and thermal Enthalpies -699.392370 Eh
Sum of electronic and thermal Free Energies -699.464680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3437 -0.0448 -1.5111 2.0226

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6936 -93.1586 -107.1573 -2.7180 7.6994 1.0089

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