GENERAL INFO

Title: 000108237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -504.708506223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7648 1.1079 -2.0427 2.4464

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3500 -69.9671 -71.2110 2.5633 -5.3526 -0.0540

JOB |

Energies

Energy Value Units
SCF Done: -504.708484210 Eh
Zero-point correction 0.276336 Eh
Thermal correction to Energy 0.291516 Eh
Thermal correction to Enthalpy 0.292460 Eh
Thermal correction to Gibbs Free Energy 0.232054 Eh
Sum of electronic and zero-point Energies -504.432149 Eh
Sum of electronic and thermal Energies -504.416969 Eh
Sum of electronic and thermal Enthalpies -504.416024 Eh
Sum of electronic and thermal Free Energies -504.476430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7432 1.2350 1.9765 2.4463

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4953 -69.8705 -71.0766 -2.9456 -5.1968 0.1032

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