GENERAL INFO

Title: /NMR_Files/Compound_1_Files/Opt_Files Conformer_26
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494629
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: -811.788426283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8962 2.2570 0.4562 2.9829

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7362 -113.6326 -112.5787 -16.8537 -6.4115 -0.8459

JOB |

Energies

Energy Value Units
SCF Done: -811.788426283 Eh
Zero-point correction 0.374123 Eh
Thermal correction to Energy 0.390885 Eh
Thermal correction to Enthalpy 0.391829 Eh
Thermal correction to Gibbs Free Energy 0.333019 Eh
Sum of electronic and zero-point Energies -811.414303 Eh
Sum of electronic and thermal Energies -811.397541 Eh
Sum of electronic and thermal Enthalpies -811.396597 Eh
Sum of electronic and thermal Free Energies -811.455408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8962 2.2570 0.4562 2.9829

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7362 -113.6326 -112.5787 -16.8537 -6.4115 -0.8459

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