GENERAL INFO

Title: 000116737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93470
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: -542.780129467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1809 2.1172 0.4719 3.0760

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6185 -79.9960 -76.1434 -8.1768 0.8715 2.5098

JOB |

Energies

Energy Value Units
SCF Done: -542.780128436 Eh
Zero-point correction 0.285053 Eh
Thermal correction to Energy 0.298699 Eh
Thermal correction to Enthalpy 0.299643 Eh
Thermal correction to Gibbs Free Energy 0.246567 Eh
Sum of electronic and zero-point Energies -542.495075 Eh
Sum of electronic and thermal Energies -542.481430 Eh
Sum of electronic and thermal Enthalpies -542.480486 Eh
Sum of electronic and thermal Free Energies -542.533561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1847 -2.7969 -0.4859 3.0761

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1763 -85.1834 -76.0660 4.2646 0.2846 2.6587

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