GENERAL INFO

Title: 000024990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -769.221996390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 -1.0716 -0.0064 1.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3327 -95.9778 -105.2471 0.0694 -2.2925 0.0444

JOB |

Energies

Energy Value Units
SCF Done: -769.221995478 Eh
Zero-point correction 0.304972 Eh
Thermal correction to Energy 0.322750 Eh
Thermal correction to Enthalpy 0.323694 Eh
Thermal correction to Gibbs Free Energy 0.256828 Eh
Sum of electronic and zero-point Energies -768.917023 Eh
Sum of electronic and thermal Energies -768.899246 Eh
Sum of electronic and thermal Enthalpies -768.898302 Eh
Sum of electronic and thermal Free Energies -768.965167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 1.0716 0.0000 1.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2653 -95.5401 -105.3148 0.0000 1.7233 -0.0067

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