GENERAL INFO

Title: 000159006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 O 3
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: -771.349935924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4209 1.2065 0.6703 1.4429

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7025 -111.4448 -98.2922 20.6102 -0.0058 1.8026

JOB |

Energies

Energy Value Units
SCF Done: -771.349892689 Eh
Zero-point correction 0.330273 Eh
Thermal correction to Energy 0.350450 Eh
Thermal correction to Enthalpy 0.351394 Eh
Thermal correction to Gibbs Free Energy 0.280792 Eh
Sum of electronic and zero-point Energies -771.019619 Eh
Sum of electronic and thermal Energies -770.999443 Eh
Sum of electronic and thermal Enthalpies -770.998499 Eh
Sum of electronic and thermal Free Energies -771.069101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3578 1.3288 0.4332 1.4427

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5733 -107.8267 -98.9364 20.0067 -2.7403 2.7427

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