GENERAL INFO

Title: 000166347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103654
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: -770.393879569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5611 1.4397 -1.0787 2.3818

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0762 -88.4411 -100.2757 2.8505 0.3827 -0.4727

JOB |

Energies

Energy Value Units
SCF Done: -770.393804844 Eh
Zero-point correction 0.323483 Eh
Thermal correction to Energy 0.344105 Eh
Thermal correction to Enthalpy 0.345049 Eh
Thermal correction to Gibbs Free Energy 0.269733 Eh
Sum of electronic and zero-point Energies -770.070322 Eh
Sum of electronic and thermal Energies -770.049700 Eh
Sum of electronic and thermal Enthalpies -770.048756 Eh
Sum of electronic and thermal Free Energies -770.124072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4732 1.5582 1.0365 2.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0844 -88.5914 -100.4874 -2.4962 -0.1297 0.7218

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