GENERAL INFO

Title: 000262807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22O3
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: -657.197976064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8855 0.7699 2.2439 3.7355

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8297 -82.8309 -89.3858 5.9614 7.9033 0.0107

JOB |

Energies

Energy Value Units
SCF Done: -657.197976056 Eh
Zero-point correction 0.315036 Eh
Thermal correction to Energy 0.332240 Eh
Thermal correction to Enthalpy 0.333184 Eh
Thermal correction to Gibbs Free Energy 0.270519 Eh
Sum of electronic and zero-point Energies -656.882940 Eh
Sum of electronic and thermal Energies -656.865736 Eh
Sum of electronic and thermal Enthalpies -656.864792 Eh
Sum of electronic and thermal Free Energies -656.927457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9287 -0.3178 -2.2963 3.7351

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6308 -81.4343 -89.7023 -3.7102 -7.9184 1.2339

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