GENERAL INFO

Title: 000244591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149117
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: -578.683653845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4613 0.2230 -2.9341 3.2854

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2008 -67.1570 -79.1029 -2.2404 4.0521 -1.7721

JOB |

Energies

Energy Value Units
SCF Done: -578.683645894 Eh
Zero-point correction 0.256952 Eh
Thermal correction to Energy 0.272612 Eh
Thermal correction to Enthalpy 0.273557 Eh
Thermal correction to Gibbs Free Energy 0.213432 Eh
Sum of electronic and zero-point Energies -578.426694 Eh
Sum of electronic and thermal Energies -578.411033 Eh
Sum of electronic and thermal Enthalpies -578.410089 Eh
Sum of electronic and thermal Free Energies -578.470214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9492 -0.4497 3.1131 3.2855

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2563 -67.9899 -80.9811 3.3663 -3.3039 -0.3879

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