GENERAL INFO

Title: 000251825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O5
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: -806.297105210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3974 -1.8305 -1.5394 2.4245

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5339 -104.8121 -88.1737 -6.9174 2.1779 1.8552

JOB |

Energies

Energy Value Units
SCF Done: -806.297028791 Eh
Zero-point correction 0.300559 Eh
Thermal correction to Energy 0.319433 Eh
Thermal correction to Enthalpy 0.320377 Eh
Thermal correction to Gibbs Free Energy 0.250763 Eh
Sum of electronic and zero-point Energies -805.996469 Eh
Sum of electronic and thermal Energies -805.977596 Eh
Sum of electronic and thermal Enthalpies -805.976652 Eh
Sum of electronic and thermal Free Energies -806.046266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1373 -2.0486 -1.2888 2.4242

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3997 -87.3281 -105.8084 -0.5976 3.4548 -2.7200

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