GENERAL INFO

Title: /NMR_Files/Compound_1_Files/Opt_Files Conformer_6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494613
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: -811.791996748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9570 4.5895 1.8439 5.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2001 -125.8424 -105.2957 -4.4221 6.5294 -2.7186

JOB |

Energies

Energy Value Units
SCF Done: -811.791996748 Eh
Zero-point correction 0.374802 Eh
Thermal correction to Energy 0.391443 Eh
Thermal correction to Enthalpy 0.392387 Eh
Thermal correction to Gibbs Free Energy 0.333685 Eh
Sum of electronic and zero-point Energies -811.417195 Eh
Sum of electronic and thermal Energies -811.400554 Eh
Sum of electronic and thermal Enthalpies -811.399610 Eh
Sum of electronic and thermal Free Energies -811.458312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9570 4.5895 1.8439 5.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2001 -125.8424 -105.2957 -4.4221 6.5294 -2.7186

Report data Creative Commons License
This HTML file Creative Commons License