GENERAL INFO

Title: 000274478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O5
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: -765.847738594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1801 -0.6073 3.2710 3.9776

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9558 -92.6191 -88.6836 4.9653 5.4859 0.3965

JOB |

Energies

Energy Value Units
SCF Done: -765.847784596 Eh
Zero-point correction 0.252444 Eh
Thermal correction to Energy 0.268628 Eh
Thermal correction to Enthalpy 0.269572 Eh
Thermal correction to Gibbs Free Energy 0.207935 Eh
Sum of electronic and zero-point Energies -765.595341 Eh
Sum of electronic and thermal Energies -765.579157 Eh
Sum of electronic and thermal Enthalpies -765.578213 Eh
Sum of electronic and thermal Free Energies -765.639850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5594 2.5800 2.9751 3.9775

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3830 -85.3593 -88.0309 2.8041 -4.6246 -4.3395

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