GENERAL INFO

Title: 000222196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O5
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: -726.565386896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9606 2.3912 1.6359 4.9072

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2419 -82.2195 -83.7889 7.9321 2.3827 -0.4074

JOB |

Energies

Energy Value Units
SCF Done: -726.565385112 Eh
Zero-point correction 0.220388 Eh
Thermal correction to Energy 0.236950 Eh
Thermal correction to Enthalpy 0.237895 Eh
Thermal correction to Gibbs Free Energy 0.173776 Eh
Sum of electronic and zero-point Energies -726.344998 Eh
Sum of electronic and thermal Energies -726.328435 Eh
Sum of electronic and thermal Enthalpies -726.327491 Eh
Sum of electronic and thermal Free Energies -726.391609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9851 2.8279 0.4416 4.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4768 -82.7329 -83.1503 7.8106 -1.2149 -1.3280

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