GENERAL INFO

Title: 000167627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -539.447915895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4879 -3.3031 -0.7073 3.4130

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2919 -77.2324 -64.2439 -3.9362 0.6733 -1.4725

JOB |

Energies

Energy Value Units
SCF Done: -539.447915171 Eh
Zero-point correction 0.231193 Eh
Thermal correction to Energy 0.245015 Eh
Thermal correction to Enthalpy 0.245959 Eh
Thermal correction to Gibbs Free Energy 0.188302 Eh
Sum of electronic and zero-point Energies -539.216723 Eh
Sum of electronic and thermal Energies -539.202900 Eh
Sum of electronic and thermal Enthalpies -539.201956 Eh
Sum of electronic and thermal Free Energies -539.259614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4880 -3.2886 0.7717 3.4130

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4037 -77.2581 -64.3314 3.6723 0.6625 1.8615

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