GENERAL INFO

Title: /NMR_Files/Compound_1_Files/Opt_Files Conformer_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494609
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: -811.792457804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0107 3.0029 -0.7398 3.2536

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1956 -126.4857 -106.9865 -10.9314 -4.4605 -3.6836

JOB |

Energies

Energy Value Units
SCF Done: -811.792457804 Eh
Zero-point correction 0.374842 Eh
Thermal correction to Energy 0.391465 Eh
Thermal correction to Enthalpy 0.392409 Eh
Thermal correction to Gibbs Free Energy 0.333703 Eh
Sum of electronic and zero-point Energies -811.417615 Eh
Sum of electronic and thermal Energies -811.400993 Eh
Sum of electronic and thermal Enthalpies -811.400049 Eh
Sum of electronic and thermal Free Energies -811.458755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0107 3.0029 -0.7398 3.2536

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1956 -126.4857 -106.9865 -10.9314 -4.4605 -3.6836

Report data Creative Commons License
This HTML file Creative Commons License