GENERAL INFO

Title: 000254718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O5
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: -727.739133717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6504 -1.4134 1.1321 1.9242

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4787 -90.3273 -80.6183 -1.9533 2.2419 -1.8146

JOB |

Energies

Energy Value Units
SCF Done: -727.739220173 Eh
Zero-point correction 0.246819 Eh
Thermal correction to Energy 0.261731 Eh
Thermal correction to Enthalpy 0.262675 Eh
Thermal correction to Gibbs Free Energy 0.205578 Eh
Sum of electronic and zero-point Energies -727.492401 Eh
Sum of electronic and thermal Energies -727.477489 Eh
Sum of electronic and thermal Enthalpies -727.476545 Eh
Sum of electronic and thermal Free Energies -727.533643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0073 -1.6946 0.9107 1.9238

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5909 -85.0827 -81.3672 -6.3094 0.3736 -2.8835

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