GENERAL INFO

Title: 000142926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 O 5
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: -805.009287378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5078 -2.2931 1.4059 2.7373

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2564 -103.8723 -94.7276 8.2495 2.8397 -2.8569

JOB |

Energies

Energy Value Units
SCF Done: -805.009280563 Eh
Zero-point correction 0.273998 Eh
Thermal correction to Energy 0.293765 Eh
Thermal correction to Enthalpy 0.294709 Eh
Thermal correction to Gibbs Free Energy 0.221387 Eh
Sum of electronic and zero-point Energies -804.735283 Eh
Sum of electronic and thermal Energies -804.715516 Eh
Sum of electronic and thermal Enthalpies -804.714571 Eh
Sum of electronic and thermal Free Energies -804.787893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5002 -2.3202 1.3636 2.7373

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2641 -103.7789 -94.9488 7.8737 2.8601 -3.0779

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