GENERAL INFO

Title: 000228722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22O2
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: -658.165270979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7384 -2.2651 0.3571 2.4090

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2681 -100.3721 -89.4688 -5.5881 1.8631 4.8423

JOB |

Energies

Energy Value Units
SCF Done: -658.165444126 Eh
Zero-point correction 0.328256 Eh
Thermal correction to Energy 0.343108 Eh
Thermal correction to Enthalpy 0.344052 Eh
Thermal correction to Gibbs Free Energy 0.285192 Eh
Sum of electronic and zero-point Energies -657.837188 Eh
Sum of electronic and thermal Energies -657.822336 Eh
Sum of electronic and thermal Enthalpies -657.821392 Eh
Sum of electronic and thermal Free Energies -657.880253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5338 -2.3204 -0.3686 2.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4118 -101.3311 -89.4966 5.0739 1.3711 -4.9699

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