GENERAL INFO

Title: 000289583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O5
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: -921.657089399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4263 -0.2923 -2.7934 3.1500

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1616 -98.2921 -128.8716 2.8961 -10.0915 1.8750

JOB |

Energies

Energy Value Units
SCF Done: -921.657116860 Eh
Zero-point correction 0.341289 Eh
Thermal correction to Energy 0.362980 Eh
Thermal correction to Enthalpy 0.363925 Eh
Thermal correction to Gibbs Free Energy 0.284416 Eh
Sum of electronic and zero-point Energies -921.315828 Eh
Sum of electronic and thermal Energies -921.294136 Eh
Sum of electronic and thermal Enthalpies -921.293192 Eh
Sum of electronic and thermal Free Energies -921.372701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4150 -0.0144 -2.8144 3.1501

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9982 -99.0293 -128.2957 4.0715 9.4995 -5.3314

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