GENERAL INFO

Title: 000198393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 3
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: -616.720331951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8659 -0.9615 0.0949 3.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8334 -81.3957 -81.3810 -1.2352 0.1749 0.0084

JOB |

Energies

Energy Value Units
SCF Done: -616.720323277 Eh
Zero-point correction 0.267231 Eh
Thermal correction to Energy 0.280966 Eh
Thermal correction to Enthalpy 0.281910 Eh
Thermal correction to Gibbs Free Energy 0.226643 Eh
Sum of electronic and zero-point Energies -616.453092 Eh
Sum of electronic and thermal Energies -616.439357 Eh
Sum of electronic and thermal Enthalpies -616.438413 Eh
Sum of electronic and thermal Free Energies -616.493680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8644 0.9723 -0.0159 3.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2742 -81.3593 -81.3781 -1.2585 0.0409 -0.0043

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