GENERAL INFO

Title: 000023197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -542.782424804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8948 0.0954 0.5947 1.0786

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7141 -82.9023 -75.5872 -1.1486 0.8810 2.5903

JOB |

Energies

Energy Value Units
SCF Done: -542.782269557 Eh
Zero-point correction 0.283445 Eh
Thermal correction to Energy 0.298149 Eh
Thermal correction to Enthalpy 0.299093 Eh
Thermal correction to Gibbs Free Energy 0.241735 Eh
Sum of electronic and zero-point Energies -542.498825 Eh
Sum of electronic and thermal Energies -542.484121 Eh
Sum of electronic and thermal Enthalpies -542.483177 Eh
Sum of electronic and thermal Free Energies -542.540535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8871 0.1867 -0.5843 1.0785

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6649 -82.0118 -76.5229 1.0780 0.9525 -3.5033

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