GENERAL INFO

Title: 000094077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 O 2
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: -697.415643060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8974 -1.5902 -0.3775 1.8646

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5493 -104.2472 -97.3704 -5.4602 -2.1553 -1.3881

JOB |

Energies

Energy Value Units
SCF Done: -697.415480509 Eh
Zero-point correction 0.351906 Eh
Thermal correction to Energy 0.369695 Eh
Thermal correction to Enthalpy 0.370639 Eh
Thermal correction to Gibbs Free Energy 0.304921 Eh
Sum of electronic and zero-point Energies -697.063574 Eh
Sum of electronic and thermal Energies -697.045786 Eh
Sum of electronic and thermal Enthalpies -697.044842 Eh
Sum of electronic and thermal Free Energies -697.110560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8750 1.6423 -0.1134 1.8643

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3919 -104.5480 -97.1418 5.6471 0.6215 0.8090

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