GENERAL INFO

Title: 000245567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O4
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: -690.728790963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0229 -0.7714 0.5331 1.3877

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6404 -80.4449 -82.2816 10.5604 -7.5623 3.9962

JOB |

Energies

Energy Value Units
SCF Done: -690.728827313 Eh
Zero-point correction 0.248235 Eh
Thermal correction to Energy 0.261865 Eh
Thermal correction to Enthalpy 0.262809 Eh
Thermal correction to Gibbs Free Energy 0.206444 Eh
Sum of electronic and zero-point Energies -690.480592 Eh
Sum of electronic and thermal Energies -690.466963 Eh
Sum of electronic and thermal Enthalpies -690.466019 Eh
Sum of electronic and thermal Free Energies -690.522383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0612 0.4293 -0.7846 1.3878

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6145 -78.2878 -85.4598 -6.6573 11.4035 2.4832

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