GENERAL INFO

Title: 000087606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -727.795536592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0320 0.6344 -2.6845 2.7587

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6325 -78.6235 -88.6402 0.0484 0.0162 -5.1008

JOB |

Energies

Energy Value Units
SCF Done: -727.795482756 Eh
Zero-point correction 0.244508 Eh
Thermal correction to Energy 0.261541 Eh
Thermal correction to Enthalpy 0.262485 Eh
Thermal correction to Gibbs Free Energy 0.195669 Eh
Sum of electronic and zero-point Energies -727.550975 Eh
Sum of electronic and thermal Energies -727.533941 Eh
Sum of electronic and thermal Enthalpies -727.532997 Eh
Sum of electronic and thermal Free Energies -727.599814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0332 2.4698 -1.2286 2.7587

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6325 -79.8762 -87.7423 0.0177 0.0402 5.9508

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