GENERAL INFO

Title: 000008205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5458
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: -699.807110549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4652 -1.6757 0.0514 2.2265

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5297 -106.6917 -99.2996 -16.3949 0.5035 0.1585

JOB |

Energies

Energy Value Units
SCF Done: -699.807110821 Eh
Zero-point correction 0.394220 Eh
Thermal correction to Energy 0.414908 Eh
Thermal correction to Enthalpy 0.415853 Eh
Thermal correction to Gibbs Free Energy 0.340823 Eh
Sum of electronic and zero-point Energies -699.412890 Eh
Sum of electronic and thermal Energies -699.392202 Eh
Sum of electronic and thermal Enthalpies -699.391258 Eh
Sum of electronic and thermal Free Energies -699.466288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4604 -1.6806 -0.0131 2.2265

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7620 -106.8315 -99.2960 16.6302 0.1262 0.0165

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