GENERAL INFO

Title: 000041674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 O 3
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: -578.613425179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3608 -0.3012 -2.2598 2.3081

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2413 -68.7312 -74.3275 -6.3743 -0.5668 -3.1108

JOB |

Energies

Energy Value Units
SCF Done: -578.613399794 Eh
Zero-point correction 0.256560 Eh
Thermal correction to Energy 0.272280 Eh
Thermal correction to Enthalpy 0.273224 Eh
Thermal correction to Gibbs Free Energy 0.211370 Eh
Sum of electronic and zero-point Energies -578.356840 Eh
Sum of electronic and thermal Energies -578.341120 Eh
Sum of electronic and thermal Enthalpies -578.340175 Eh
Sum of electronic and thermal Free Energies -578.402030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3096 -0.7359 2.1657 2.3082

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8446 -70.4378 -72.8040 6.2441 0.9866 3.9196

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