GENERAL INFO

Title: 000166357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103649
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: -622.269848959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0271 -1.3033 1.5079 3.6243

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4264 -94.8560 -93.9777 -6.8445 5.5543 2.0464

JOB |

Energies

Energy Value Units
SCF Done: -622.269989590 Eh
Zero-point correction 0.348716 Eh
Thermal correction to Energy 0.364624 Eh
Thermal correction to Enthalpy 0.365568 Eh
Thermal correction to Gibbs Free Energy 0.307523 Eh
Sum of electronic and zero-point Energies -621.921274 Eh
Sum of electronic and thermal Energies -621.905366 Eh
Sum of electronic and thermal Enthalpies -621.904421 Eh
Sum of electronic and thermal Free Energies -621.962467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9882 -1.3722 1.5244 3.6244

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1960 -95.3094 -94.0336 -7.2453 5.6055 2.2844

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