GENERAL INFO

Title: 000232473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O
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: -621.049979187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4564 -1.4737 -0.0769 2.0734

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5686 -83.1676 -97.6458 3.4911 0.2326 0.5546

JOB |

Energies

Energy Value Units
SCF Done: -621.049982128 Eh
Zero-point correction 0.323793 Eh
Thermal correction to Energy 0.341076 Eh
Thermal correction to Enthalpy 0.342020 Eh
Thermal correction to Gibbs Free Energy 0.279306 Eh
Sum of electronic and zero-point Energies -620.726189 Eh
Sum of electronic and thermal Energies -620.708906 Eh
Sum of electronic and thermal Enthalpies -620.707962 Eh
Sum of electronic and thermal Free Energies -620.770677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4854 1.4468 -0.0189 2.0736

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2475 -83.3979 -97.6637 -3.6136 0.0781 -0.2573

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