GENERAL INFO

Title: 000094181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61940
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: -770.423764451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 -0.1163 -1.3875 1.3923

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9733 -105.6807 -99.5954 -2.7461 0.2396 0.5728

JOB |

Energies

Energy Value Units
SCF Done: -770.423767346 Eh
Zero-point correction 0.323259 Eh
Thermal correction to Energy 0.343458 Eh
Thermal correction to Enthalpy 0.344403 Eh
Thermal correction to Gibbs Free Energy 0.270724 Eh
Sum of electronic and zero-point Energies -770.100508 Eh
Sum of electronic and thermal Energies -770.080309 Eh
Sum of electronic and thermal Enthalpies -770.079365 Eh
Sum of electronic and thermal Free Energies -770.153043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 1.3921 -0.0146 1.3921

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0996 -98.6757 -105.6089 0.0071 -3.4352 -0.0150

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