GENERAL INFO

Title: 000228441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142338
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: -616.747108118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4653 -1.9978 -1.9663 2.8415

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6185 -82.3830 -82.6415 -3.1046 0.7611 2.6919

JOB |

Energies

Energy Value Units
SCF Done: -616.747091564 Eh
Zero-point correction 0.262879 Eh
Thermal correction to Energy 0.278979 Eh
Thermal correction to Enthalpy 0.279923 Eh
Thermal correction to Gibbs Free Energy 0.217176 Eh
Sum of electronic and zero-point Energies -616.484212 Eh
Sum of electronic and thermal Energies -616.468112 Eh
Sum of electronic and thermal Enthalpies -616.467168 Eh
Sum of electronic and thermal Free Energies -616.529916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4856 0.6565 -2.7215 2.8414

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5741 -85.1363 -80.5457 -2.8675 0.8804 -0.7405

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