GENERAL INFO

Title: 000110402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89031
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: -622.165697150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2483 1.3793 1.2190 2.2241

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6836 -94.0733 -89.8314 20.0421 7.9882 -1.8743

JOB |

Energies

Energy Value Units
SCF Done: -622.165618348 Eh
Zero-point correction 0.343799 Eh
Thermal correction to Energy 0.362510 Eh
Thermal correction to Enthalpy 0.363454 Eh
Thermal correction to Gibbs Free Energy 0.293643 Eh
Sum of electronic and zero-point Energies -621.821820 Eh
Sum of electronic and thermal Energies -621.803108 Eh
Sum of electronic and thermal Enthalpies -621.802164 Eh
Sum of electronic and thermal Free Energies -621.871975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2314 1.4481 -1.1541 2.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5717 -94.8299 -89.5753 -20.2127 6.8566 1.5737

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