GENERAL INFO

Title: 000228677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O3
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: -539.427834159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9285 2.7334 -1.3086 3.1696

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1244 -69.7807 -68.9863 -1.2210 -1.3091 3.6155

JOB |

Energies

Energy Value Units
SCF Done: -539.427825247 Eh
Zero-point correction 0.230065 Eh
Thermal correction to Energy 0.243464 Eh
Thermal correction to Enthalpy 0.244408 Eh
Thermal correction to Gibbs Free Energy 0.189703 Eh
Sum of electronic and zero-point Energies -539.197760 Eh
Sum of electronic and thermal Energies -539.184361 Eh
Sum of electronic and thermal Enthalpies -539.183417 Eh
Sum of electronic and thermal Free Energies -539.238122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8556 -1.3628 -2.7307 3.1696

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6193 -65.7598 -72.5406 -2.2723 0.5289 -1.2714

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