GENERAL INFO

Title: 000222089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O3
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: -577.503985938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4703 2.0589 -0.1822 2.5365

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5181 -72.5382 -79.2063 2.1347 0.4826 0.9179

JOB |

Energies

Energy Value Units
SCF Done: -577.504045824 Eh
Zero-point correction 0.239574 Eh
Thermal correction to Energy 0.252459 Eh
Thermal correction to Enthalpy 0.253403 Eh
Thermal correction to Gibbs Free Energy 0.199931 Eh
Sum of electronic and zero-point Energies -577.264472 Eh
Sum of electronic and thermal Energies -577.251587 Eh
Sum of electronic and thermal Enthalpies -577.250642 Eh
Sum of electronic and thermal Free Energies -577.304114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4114 -0.2736 2.0898 2.5365

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8405 -79.2452 -73.1891 -0.2410 -2.0545 0.5851

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