GENERAL INFO

Title: 000247580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O5
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: -688.532319929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0996 2.2476 -0.4856 3.1138

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0028 -80.8850 -76.6362 -5.8807 0.4425 -2.9540

JOB |

Energies

Energy Value Units
SCF Done: -688.532333889 Eh
Zero-point correction 0.219659 Eh
Thermal correction to Energy 0.233617 Eh
Thermal correction to Enthalpy 0.234561 Eh
Thermal correction to Gibbs Free Energy 0.178915 Eh
Sum of electronic and zero-point Energies -688.312675 Eh
Sum of electronic and thermal Energies -688.298717 Eh
Sum of electronic and thermal Enthalpies -688.297773 Eh
Sum of electronic and thermal Free Energies -688.353419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0602 -2.2800 0.5024 3.1137

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7317 -80.9884 -76.6233 5.6634 -0.3437 -2.9715

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