GENERAL INFO

Title: 000251218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22O3
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: -733.250604983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2213 0.5269 -1.8542 1.9403

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2907 -101.0818 -99.6571 -1.5055 3.7076 -0.6518

JOB |

Energies

Energy Value Units
SCF Done: -733.250579541 Eh
Zero-point correction 0.323996 Eh
Thermal correction to Energy 0.343840 Eh
Thermal correction to Enthalpy 0.344785 Eh
Thermal correction to Gibbs Free Energy 0.272722 Eh
Sum of electronic and zero-point Energies -732.926583 Eh
Sum of electronic and thermal Energies -732.906739 Eh
Sum of electronic and thermal Enthalpies -732.905795 Eh
Sum of electronic and thermal Free Energies -732.977858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1742 -1.8980 -0.3634 1.9403

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9149 -99.6203 -100.1779 3.1731 4.0064 1.0853

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