GENERAL INFO

Title: 000142603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76260
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: -542.725371713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3187 -2.0946 0.1073 2.4774

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3642 -78.9833 -76.4157 -5.4243 4.3788 4.0431

JOB |

Energies

Energy Value Units
SCF Done: -542.725362075 Eh
Zero-point correction 0.281725 Eh
Thermal correction to Energy 0.296971 Eh
Thermal correction to Enthalpy 0.297915 Eh
Thermal correction to Gibbs Free Energy 0.238505 Eh
Sum of electronic and zero-point Energies -542.443637 Eh
Sum of electronic and thermal Energies -542.428391 Eh
Sum of electronic and thermal Enthalpies -542.427447 Eh
Sum of electronic and thermal Free Energies -542.486857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3746 2.0565 0.1373 2.4774

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6909 -78.5284 -76.6105 -5.5068 -4.5342 -4.0642

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