GENERAL INFO

Title: 000225045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134928
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: -578.684403346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2325 0.5367 -0.0876 4.2673

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2459 -76.9087 -72.6500 -1.0943 0.6970 0.0510

JOB |

Energies

Energy Value Units
SCF Done: -578.684405716 Eh
Zero-point correction 0.259050 Eh
Thermal correction to Energy 0.274524 Eh
Thermal correction to Enthalpy 0.275469 Eh
Thermal correction to Gibbs Free Energy 0.214002 Eh
Sum of electronic and zero-point Energies -578.425356 Eh
Sum of electronic and thermal Energies -578.409881 Eh
Sum of electronic and thermal Enthalpies -578.408937 Eh
Sum of electronic and thermal Free Energies -578.470404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2272 -0.5836 0.0245 4.2673

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7835 -76.9662 -72.6334 1.5019 -0.1090 0.0167

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