GENERAL INFO

Title: 000045917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -578.665774191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0770 0.7237 0.4816 1.3841

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2008 -75.8235 -72.6521 8.8183 3.9156 -0.1225

JOB |

Energies

Energy Value Units
SCF Done: -578.665770172 Eh
Zero-point correction 0.259076 Eh
Thermal correction to Energy 0.273259 Eh
Thermal correction to Enthalpy 0.274203 Eh
Thermal correction to Gibbs Free Energy 0.219395 Eh
Sum of electronic and zero-point Energies -578.406694 Eh
Sum of electronic and thermal Energies -578.392511 Eh
Sum of electronic and thermal Enthalpies -578.391567 Eh
Sum of electronic and thermal Free Energies -578.446375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0729 -0.7094 -0.5107 1.3839

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0972 -75.9908 -72.5943 -8.6383 -4.3409 -0.2633

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