GENERAL INFO

Title: 000107103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 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: -622.247016866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0936 -0.0717 -2.6584 3.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2025 -94.1858 -96.2280 0.0280 9.9230 -0.0675

JOB |

Energies

Energy Value Units
SCF Done: -622.247014849 Eh
Zero-point correction 0.345605 Eh
Thermal correction to Energy 0.363212 Eh
Thermal correction to Enthalpy 0.364156 Eh
Thermal correction to Gibbs Free Energy 0.299838 Eh
Sum of electronic and zero-point Energies -621.901410 Eh
Sum of electronic and thermal Energies -621.883803 Eh
Sum of electronic and thermal Enthalpies -621.882858 Eh
Sum of electronic and thermal Free Energies -621.947177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0868 -0.0612 -2.6640 3.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1895 -94.1909 -96.3136 -0.3830 -9.9534 -0.1006

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