GENERAL INFO

Title: /NMR_Files/Compound_1_Files/Opt_Files Conformer_106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494643
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: -811.788177216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7947 1.9397 -0.8149 3.4982

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2494 -116.7904 -107.6669 -16.4823 -8.5904 -3.0873

JOB |

Energies

Energy Value Units
SCF Done: -811.788177216 Eh
Zero-point correction 0.374015 Eh
Thermal correction to Energy 0.391163 Eh
Thermal correction to Enthalpy 0.392107 Eh
Thermal correction to Gibbs Free Energy 0.332326 Eh
Sum of electronic and zero-point Energies -811.414163 Eh
Sum of electronic and thermal Energies -811.397014 Eh
Sum of electronic and thermal Enthalpies -811.396070 Eh
Sum of electronic and thermal Free Energies -811.455851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7947 1.9397 -0.8149 3.4982

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2494 -116.7904 -107.6669 -16.4823 -8.5904 -3.0873

Report data Creative Commons License
This HTML file Creative Commons License