GENERAL INFO

Title: 000094110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 O 5
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: -688.540784474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7692 1.5796 -3.4367 3.8598

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4401 -80.1341 -81.4266 -2.4170 0.8855 4.1506

JOB |

Energies

Energy Value Units
SCF Done: -688.540791414 Eh
Zero-point correction 0.217049 Eh
Thermal correction to Energy 0.232527 Eh
Thermal correction to Enthalpy 0.233471 Eh
Thermal correction to Gibbs Free Energy 0.172059 Eh
Sum of electronic and zero-point Energies -688.323743 Eh
Sum of electronic and thermal Energies -688.308265 Eh
Sum of electronic and thermal Enthalpies -688.307321 Eh
Sum of electronic and thermal Free Energies -688.368733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6877 -2.7950 -2.5715 3.8598

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5793 -82.5840 -78.9993 -2.6147 0.5106 -3.5317

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