GENERAL INFO

Title: 000193716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 O 1
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: -658.960578576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7911 0.4303 0.4996 1.0298

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3018 -94.0536 -97.3209 -2.7347 -3.1298 -3.5542

JOB |

Energies

Energy Value Units
SCF Done: -658.960641103 Eh
Zero-point correction 0.330101 Eh
Thermal correction to Energy 0.345824 Eh
Thermal correction to Enthalpy 0.346769 Eh
Thermal correction to Gibbs Free Energy 0.289743 Eh
Sum of electronic and zero-point Energies -658.630540 Eh
Sum of electronic and thermal Energies -658.614817 Eh
Sum of electronic and thermal Enthalpies -658.613873 Eh
Sum of electronic and thermal Free Energies -658.670898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8238 -0.3527 -0.5067 1.0295

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7448 -93.3430 -97.5519 2.2909 3.3875 -3.0485

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