GENERAL INFO

Title: 000234688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20O2
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: -542.786128507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6055 -0.3410 -1.3845 2.1473

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1785 -77.8166 -75.0416 -1.0575 1.3965 0.7116

JOB |

Energies

Energy Value Units
SCF Done: -542.786105605 Eh
Zero-point correction 0.282988 Eh
Thermal correction to Energy 0.297295 Eh
Thermal correction to Enthalpy 0.298240 Eh
Thermal correction to Gibbs Free Energy 0.244132 Eh
Sum of electronic and zero-point Energies -542.503118 Eh
Sum of electronic and thermal Energies -542.488810 Eh
Sum of electronic and thermal Enthalpies -542.487866 Eh
Sum of electronic and thermal Free Energies -542.541974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6297 1.1289 0.8252 2.1473

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2487 -75.8997 -76.8835 -0.1322 -1.7603 1.5345

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