GENERAL INFO

Title: 000142924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -726.509151066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5432 -2.0086 -0.0059 2.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6078 -93.4056 -81.8038 7.9717 0.0097 -0.0280

JOB |

Energies

Energy Value Units
SCF Done: -726.509148712 Eh
Zero-point correction 0.218118 Eh
Thermal correction to Energy 0.235319 Eh
Thermal correction to Enthalpy 0.236263 Eh
Thermal correction to Gibbs Free Energy 0.169980 Eh
Sum of electronic and zero-point Energies -726.291030 Eh
Sum of electronic and thermal Energies -726.273830 Eh
Sum of electronic and thermal Enthalpies -726.272886 Eh
Sum of electronic and thermal Free Energies -726.339168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5653 -2.0025 0.0027 2.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5020 -93.6254 -81.8037 -7.3682 0.0085 0.0029

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