GENERAL INFO

Title: /NMR_Files/Compound_1_Files/Opt_Files Conformer_44
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494637
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ross, Alicia
Formula: C15H24O3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -811.789613661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3848 -1.4721 4.9014 5.1322

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9044 -97.3370 -112.3253 -0.7139 -0.8736 -5.2093

JOB |

Energies

Energy Value Units
SCF Done: -811.789613661 Eh
Zero-point correction 0.374440 Eh
Thermal correction to Energy 0.391212 Eh
Thermal correction to Enthalpy 0.392156 Eh
Thermal correction to Gibbs Free Energy 0.333062 Eh
Sum of electronic and zero-point Energies -811.415174 Eh
Sum of electronic and thermal Energies -811.398402 Eh
Sum of electronic and thermal Enthalpies -811.397458 Eh
Sum of electronic and thermal Free Energies -811.456552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3848 -1.4721 4.9014 5.1322

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9044 -97.3370 -112.3253 -0.7139 -0.8736 -5.2093

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