GENERAL INFO

Title: 000236356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O4
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: -770.411623760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3680 0.9215 -1.1863 1.5466

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2188 -99.9629 -100.0404 9.8187 4.8281 -0.3059

JOB |

Energies

Energy Value Units
SCF Done: -770.411611089 Eh
Zero-point correction 0.324503 Eh
Thermal correction to Energy 0.344555 Eh
Thermal correction to Enthalpy 0.345499 Eh
Thermal correction to Gibbs Free Energy 0.269820 Eh
Sum of electronic and zero-point Energies -770.087109 Eh
Sum of electronic and thermal Energies -770.067056 Eh
Sum of electronic and thermal Enthalpies -770.066112 Eh
Sum of electronic and thermal Free Energies -770.141791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3678 -0.6893 -1.3348 1.5466

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2766 -100.0051 -100.0040 10.5722 -3.0055 0.2620

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