GENERAL INFO

Title: 000249197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18O3
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: -578.687024212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5437 0.1547 -0.4980 1.6294

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0371 -73.8200 -73.5896 -6.9194 4.7503 4.0887

JOB |

Energies

Energy Value Units
SCF Done: -578.687026131 Eh
Zero-point correction 0.259692 Eh
Thermal correction to Energy 0.275145 Eh
Thermal correction to Enthalpy 0.276089 Eh
Thermal correction to Gibbs Free Energy 0.214171 Eh
Sum of electronic and zero-point Energies -578.427334 Eh
Sum of electronic and thermal Energies -578.411881 Eh
Sum of electronic and thermal Enthalpies -578.410937 Eh
Sum of electronic and thermal Free Energies -578.472855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5578 0.3168 -0.3579 1.6294

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3223 -69.8806 -78.0016 0.4697 -8.6574 1.6250

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