GENERAL INFO

Title: 000239889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O4
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: -691.878256974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6258 0.1751 -2.9224 2.9938

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8791 -88.8753 -86.9379 -7.1915 3.6623 -2.4595

JOB |

Energies

Energy Value Units
SCF Done: -691.878283591 Eh
Zero-point correction 0.270468 Eh
Thermal correction to Energy 0.286184 Eh
Thermal correction to Enthalpy 0.287128 Eh
Thermal correction to Gibbs Free Energy 0.226299 Eh
Sum of electronic and zero-point Energies -691.607815 Eh
Sum of electronic and thermal Energies -691.592100 Eh
Sum of electronic and thermal Enthalpies -691.591155 Eh
Sum of electronic and thermal Free Energies -691.651984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4810 -0.0380 2.9548 2.9940

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2395 -89.4929 -86.8002 6.8155 3.9157 1.8379

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