GENERAL INFO

Title: 000103955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83376
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: -697.372455019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3816 0.5161 -0.7366 1.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0861 -97.7761 -95.5203 -14.3798 7.7337 1.4562

JOB |

Energies

Energy Value Units
SCF Done: -697.372455477 Eh
Zero-point correction 0.347747 Eh
Thermal correction to Energy 0.367269 Eh
Thermal correction to Enthalpy 0.368213 Eh
Thermal correction to Gibbs Free Energy 0.295109 Eh
Sum of electronic and zero-point Energies -697.024708 Eh
Sum of electronic and thermal Energies -697.005187 Eh
Sum of electronic and thermal Enthalpies -697.004242 Eh
Sum of electronic and thermal Free Energies -697.077347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3820 0.5198 0.7331 1.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7966 -97.8345 -95.4827 14.3799 7.5940 -1.4324

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