GENERAL INFO

Title: 000060748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 4
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: -691.906419680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1232 1.1617 -0.2794 1.2012

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3410 -80.6030 -95.4139 0.5903 8.5387 -0.1513

JOB |

Energies

Energy Value Units
SCF Done: -691.906395509 Eh
Zero-point correction 0.267322 Eh
Thermal correction to Energy 0.284623 Eh
Thermal correction to Enthalpy 0.285567 Eh
Thermal correction to Gibbs Free Energy 0.218566 Eh
Sum of electronic and zero-point Energies -691.639073 Eh
Sum of electronic and thermal Energies -691.621773 Eh
Sum of electronic and thermal Enthalpies -691.620829 Eh
Sum of electronic and thermal Free Energies -691.687829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2599 1.1494 -0.2295 1.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7072 -81.9712 -91.6588 3.9670 9.9727 -3.8189

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