GENERAL INFO

Title: 000161960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 3
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: -695.247796773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2008 0.0683 0.5138 1.3079

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1733 -103.8012 -90.3011 5.4883 1.2799 -7.1196

JOB |

Energies

Energy Value Units
SCF Done: -695.247751569 Eh
Zero-point correction 0.322349 Eh
Thermal correction to Energy 0.339120 Eh
Thermal correction to Enthalpy 0.340064 Eh
Thermal correction to Gibbs Free Energy 0.276969 Eh
Sum of electronic and zero-point Energies -694.925402 Eh
Sum of electronic and thermal Energies -694.908631 Eh
Sum of electronic and thermal Enthalpies -694.907687 Eh
Sum of electronic and thermal Free Energies -694.970783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2072 0.0245 0.5017 1.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3096 -106.0060 -88.8726 3.8729 0.2321 -5.4696

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