GENERAL INFO

Title: 000230153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28O2
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: -737.875418061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1866 -0.9436 1.6619 1.9202

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4727 -104.2289 -112.2534 -4.9438 0.3371 4.4938

JOB |

Energies

Energy Value Units
SCF Done: -737.875377398 Eh
Zero-point correction 0.403106 Eh
Thermal correction to Energy 0.423219 Eh
Thermal correction to Enthalpy 0.424163 Eh
Thermal correction to Gibbs Free Energy 0.351906 Eh
Sum of electronic and zero-point Energies -737.472272 Eh
Sum of electronic and thermal Energies -737.452158 Eh
Sum of electronic and thermal Enthalpies -737.451214 Eh
Sum of electronic and thermal Free Energies -737.523471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1799 0.9415 -1.6637 1.9201

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2028 -104.6000 -112.2189 4.9969 -0.5186 4.5037

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