GENERAL INFO

Title: 000113843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -806.287775793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0493 0.9388 -0.1813 1.4196

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0972 -109.2149 -93.5184 -4.1503 -2.2001 11.5836

JOB |

Energies

Energy Value Units
SCF Done: -806.287793865 Eh
Zero-point correction 0.298231 Eh
Thermal correction to Energy 0.318738 Eh
Thermal correction to Enthalpy 0.319682 Eh
Thermal correction to Gibbs Free Energy 0.242067 Eh
Sum of electronic and zero-point Energies -805.989563 Eh
Sum of electronic and thermal Energies -805.969056 Eh
Sum of electronic and thermal Enthalpies -805.968112 Eh
Sum of electronic and thermal Free Energies -806.045727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7834 1.1784 -0.1183 1.4200

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2988 -109.5996 -94.0892 2.2510 -4.2250 10.6749

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