GENERAL INFO

Title: 000228405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O3
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: -616.755445670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3775 -1.8074 1.4144 3.3045

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7931 -79.9601 -81.3990 7.7709 -5.7802 0.3782

JOB |

Energies

Energy Value Units
SCF Done: -616.755442277 Eh
Zero-point correction 0.268175 Eh
Thermal correction to Energy 0.282031 Eh
Thermal correction to Enthalpy 0.282975 Eh
Thermal correction to Gibbs Free Energy 0.228016 Eh
Sum of electronic and zero-point Energies -616.487267 Eh
Sum of electronic and thermal Energies -616.473412 Eh
Sum of electronic and thermal Enthalpies -616.472468 Eh
Sum of electronic and thermal Free Energies -616.527427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4965 1.6387 1.4143 3.3042

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8191 -78.9024 -81.0965 7.1254 5.8294 0.2790

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