GENERAL INFO

Title: 000268489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164383
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: -690.702365118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0945 0.0221 -1.9613 1.9637

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5019 -85.3543 -88.9671 3.6904 -0.1488 0.3638

JOB |

Energies

Energy Value Units
SCF Done: -690.702356509 Eh
Zero-point correction 0.246158 Eh
Thermal correction to Energy 0.261716 Eh
Thermal correction to Enthalpy 0.262660 Eh
Thermal correction to Gibbs Free Energy 0.201229 Eh
Sum of electronic and zero-point Energies -690.456199 Eh
Sum of electronic and thermal Energies -690.440640 Eh
Sum of electronic and thermal Enthalpies -690.439696 Eh
Sum of electronic and thermal Free Energies -690.501128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1505 -0.3925 1.9179 1.9634

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4378 -85.4765 -89.0306 -3.4036 -1.2859 0.4711

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