GENERAL INFO

Title: 000241867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146864
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: -727.753562880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0634 0.9798 -1.1700 1.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5275 -75.7911 -90.1600 1.0298 5.7091 -8.6481

JOB |

Energies

Energy Value Units
SCF Done: -727.753560850 Eh
Zero-point correction 0.246251 Eh
Thermal correction to Energy 0.261274 Eh
Thermal correction to Enthalpy 0.262219 Eh
Thermal correction to Gibbs Free Energy 0.203748 Eh
Sum of electronic and zero-point Energies -727.507310 Eh
Sum of electronic and thermal Energies -727.492286 Eh
Sum of electronic and thermal Enthalpies -727.491342 Eh
Sum of electronic and thermal Free Energies -727.549813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0519 -0.9751 -1.1742 1.5272

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7361 -75.8695 -90.0621 1.0397 -6.1014 8.4629

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