GENERAL INFO

Title: 000109035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85600
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: -699.814440116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 0.7880 -1.2650 1.4903

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4747 -97.8925 -107.4094 0.0003 0.0016 2.5735

JOB |

Energies

Energy Value Units
SCF Done: -699.814461930 Eh
Zero-point correction 0.394722 Eh
Thermal correction to Energy 0.415894 Eh
Thermal correction to Enthalpy 0.416838 Eh
Thermal correction to Gibbs Free Energy 0.341123 Eh
Sum of electronic and zero-point Energies -699.419740 Eh
Sum of electronic and thermal Energies -699.398568 Eh
Sum of electronic and thermal Enthalpies -699.397624 Eh
Sum of electronic and thermal Free Energies -699.473339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 -0.7413 -1.2929 1.4903

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4742 -97.7108 -107.6171 0.0025 0.0045 -2.2233

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