GENERAL INFO

Title: 000299030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188401
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: -770.284756030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6271 2.3758 0.6622 2.5449

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9237 -109.6944 -102.8483 1.7851 -10.1961 1.1044

JOB |

Energies

Energy Value Units
SCF Done: -770.284743144 Eh
Zero-point correction 0.322324 Eh
Thermal correction to Energy 0.342726 Eh
Thermal correction to Enthalpy 0.343670 Eh
Thermal correction to Gibbs Free Energy 0.272308 Eh
Sum of electronic and zero-point Energies -769.962419 Eh
Sum of electronic and thermal Energies -769.942018 Eh
Sum of electronic and thermal Enthalpies -769.941073 Eh
Sum of electronic and thermal Free Energies -770.012435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5177 -2.2348 1.1025 2.5452

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9301 -109.9777 -101.7956 3.1555 10.4485 0.3020

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