GENERAL INFO

Title: 000096136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 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: -698.583375157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8039 1.5263 -0.3218 1.7548

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2265 -105.5414 -97.4454 12.7635 -0.2533 -0.9184

JOB |

Energies

Energy Value Units
SCF Done: -698.583382433 Eh
Zero-point correction 0.371220 Eh
Thermal correction to Energy 0.392124 Eh
Thermal correction to Enthalpy 0.393069 Eh
Thermal correction to Gibbs Free Energy 0.316646 Eh
Sum of electronic and zero-point Energies -698.212163 Eh
Sum of electronic and thermal Energies -698.191258 Eh
Sum of electronic and thermal Enthalpies -698.190314 Eh
Sum of electronic and thermal Free Energies -698.266736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8011 -1.5340 -0.2911 1.7549

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1264 -105.5378 -97.4928 12.7179 0.0195 1.0451

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