GENERAL INFO

Title: 000287600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O2
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: -733.038807101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6990 0.8290 0.7551 2.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0440 -105.5163 -96.8859 1.0485 -1.1266 -2.4653

JOB |

Energies

Energy Value Units
SCF Done: -733.038769425 Eh
Zero-point correction 0.316806 Eh
Thermal correction to Energy 0.332083 Eh
Thermal correction to Enthalpy 0.333027 Eh
Thermal correction to Gibbs Free Energy 0.274034 Eh
Sum of electronic and zero-point Energies -732.721964 Eh
Sum of electronic and thermal Energies -732.706687 Eh
Sum of electronic and thermal Enthalpies -732.705742 Eh
Sum of electronic and thermal Free Energies -732.764736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7444 -0.3606 0.9852 2.0356

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6550 -101.7478 -100.7154 1.8904 0.2658 4.9771

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