GENERAL INFO

Title: 000228744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142132
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: -770.420240806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 2.5713 -0.0152 2.5713

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2376 -99.5184 -94.6892 -0.0156 -1.7974 0.0343

JOB |

Energies

Energy Value Units
SCF Done: -770.420177195 Eh
Zero-point correction 0.322794 Eh
Thermal correction to Energy 0.343197 Eh
Thermal correction to Enthalpy 0.344141 Eh
Thermal correction to Gibbs Free Energy 0.270387 Eh
Sum of electronic and zero-point Energies -770.097383 Eh
Sum of electronic and thermal Energies -770.076980 Eh
Sum of electronic and thermal Enthalpies -770.076036 Eh
Sum of electronic and thermal Free Energies -770.149790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.0659 2.5709 2.5717

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5578 -94.3726 -99.9769 1.2934 0.0312 0.1367

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