GENERAL INFO

Title: 000088096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -765.839465850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4366 4.2773 -1.0861 4.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9796 -102.2850 -86.5906 -2.1418 0.9459 -3.1854

JOB |

Energies

Energy Value Units
SCF Done: -765.839384416 Eh
Zero-point correction 0.249176 Eh
Thermal correction to Energy 0.266071 Eh
Thermal correction to Enthalpy 0.267015 Eh
Thermal correction to Gibbs Free Energy 0.202199 Eh
Sum of electronic and zero-point Energies -765.590209 Eh
Sum of electronic and thermal Energies -765.573313 Eh
Sum of electronic and thermal Enthalpies -765.572369 Eh
Sum of electronic and thermal Free Energies -765.637186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4543 3.6570 0.5156 4.4343

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1670 -90.0683 -90.6332 -9.0107 -3.5095 -5.8645

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