GENERAL INFO

Title: 000190456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116405
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: -542.806825094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0897 1.5300 -0.2435 1.5519

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1421 -80.7634 -76.3253 0.0569 0.8360 1.6218

JOB |

Energies

Energy Value Units
SCF Done: -542.806798692 Eh
Zero-point correction 0.282707 Eh
Thermal correction to Energy 0.298181 Eh
Thermal correction to Enthalpy 0.299126 Eh
Thermal correction to Gibbs Free Energy 0.238250 Eh
Sum of electronic and zero-point Energies -542.524092 Eh
Sum of electronic and thermal Energies -542.508617 Eh
Sum of electronic and thermal Enthalpies -542.507673 Eh
Sum of electronic and thermal Free Energies -542.568549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0717 1.5137 -0.3335 1.5517

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1387 -80.5171 -76.5564 0.1062 0.7794 1.8924

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