GENERAL INFO

Title: 000246399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O5
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: -844.319133985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8149 0.2767 0.6976 1.1078

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5343 -101.4209 -104.6206 -0.2415 3.8310 1.4865

JOB |

Energies

Energy Value Units
SCF Done: -844.319157155 Eh
Zero-point correction 0.308166 Eh
Thermal correction to Energy 0.325718 Eh
Thermal correction to Enthalpy 0.326663 Eh
Thermal correction to Gibbs Free Energy 0.262385 Eh
Sum of electronic and zero-point Energies -844.010991 Eh
Sum of electronic and thermal Energies -843.993439 Eh
Sum of electronic and thermal Enthalpies -843.992494 Eh
Sum of electronic and thermal Free Energies -844.056772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8355 0.4958 -0.5318 1.1076

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5995 -105.1987 -100.7939 3.4775 -1.8284 0.3378

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