GENERAL INFO

Title: 000141572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73254
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: -542.770440093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8751 1.4844 -0.1503 3.2391

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1500 -72.8963 -73.6183 -1.5131 1.0555 3.7400

JOB |

Energies

Energy Value Units
SCF Done: -542.770407853 Eh
Zero-point correction 0.287740 Eh
Thermal correction to Energy 0.300562 Eh
Thermal correction to Enthalpy 0.301507 Eh
Thermal correction to Gibbs Free Energy 0.250103 Eh
Sum of electronic and zero-point Energies -542.482668 Eh
Sum of electronic and thermal Energies -542.469845 Eh
Sum of electronic and thermal Enthalpies -542.468901 Eh
Sum of electronic and thermal Free Energies -542.520305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8861 -1.4583 0.1912 3.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8696 -72.5999 -73.8271 1.2631 -1.0661 3.6785

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