GENERAL INFO

Title: 000080167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 4
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: -770.406214874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4419 -1.9881 -1.4452 2.8496

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9331 -92.9037 -99.5975 -4.8435 0.4096 0.6352

JOB |

Energies

Energy Value Units
SCF Done: -770.406196191 Eh
Zero-point correction 0.323727 Eh
Thermal correction to Energy 0.343183 Eh
Thermal correction to Enthalpy 0.344127 Eh
Thermal correction to Gibbs Free Energy 0.273131 Eh
Sum of electronic and zero-point Energies -770.082469 Eh
Sum of electronic and thermal Energies -770.063014 Eh
Sum of electronic and thermal Enthalpies -770.062069 Eh
Sum of electronic and thermal Free Energies -770.133065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8201 1.9672 -0.9678 2.8494

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8036 -88.4404 -100.2631 4.8357 -0.7244 -0.0194

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