GENERAL INFO

Title: 000109420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85343
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: -622.241037138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3792 2.6327 -0.5038 2.7071

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7869 -98.7954 -92.1051 -9.4200 2.5740 0.6926

JOB |

Energies

Energy Value Units
SCF Done: -622.240942474 Eh
Zero-point correction 0.345522 Eh
Thermal correction to Energy 0.363220 Eh
Thermal correction to Enthalpy 0.364164 Eh
Thermal correction to Gibbs Free Energy 0.299356 Eh
Sum of electronic and zero-point Energies -621.895421 Eh
Sum of electronic and thermal Energies -621.877723 Eh
Sum of electronic and thermal Enthalpies -621.876778 Eh
Sum of electronic and thermal Free Energies -621.941586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4687 2.6495 -0.2983 2.7071

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4206 -98.0995 -92.0225 -9.6383 1.8623 0.1406

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