GENERAL INFO

Title: 000251824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154722
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: -806.291261386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8503 0.7003 0.9017 1.4235

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2792 -91.5455 -101.8689 6.7644 0.4036 0.9416

JOB |

Energies

Energy Value Units
SCF Done: -806.291202317 Eh
Zero-point correction 0.300267 Eh
Thermal correction to Energy 0.320189 Eh
Thermal correction to Enthalpy 0.321133 Eh
Thermal correction to Gibbs Free Energy 0.247986 Eh
Sum of electronic and zero-point Energies -805.990936 Eh
Sum of electronic and thermal Energies -805.971013 Eh
Sum of electronic and thermal Enthalpies -805.970069 Eh
Sum of electronic and thermal Free Energies -806.043217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7350 0.9374 0.7794 1.4235

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3464 -89.6203 -101.7759 8.6096 0.3780 -0.5690

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