GENERAL INFO

Title: /NMR_Files/Compound_1_Files/Opt_Files Conformer_28
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494631
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: -811.790916249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3991 1.8791 3.9583 6.2090

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4605 -109.1053 -116.2716 -0.4864 -5.0107 -2.7393

JOB |

Energies

Energy Value Units
SCF Done: -811.790916249 Eh
Zero-point correction 0.374180 Eh
Thermal correction to Energy 0.391022 Eh
Thermal correction to Enthalpy 0.391966 Eh
Thermal correction to Gibbs Free Energy 0.332635 Eh
Sum of electronic and zero-point Energies -811.416736 Eh
Sum of electronic and thermal Energies -811.399895 Eh
Sum of electronic and thermal Enthalpies -811.398950 Eh
Sum of electronic and thermal Free Energies -811.458281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3991 1.8791 3.9583 6.2090

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4605 -109.1053 -116.2716 -0.4864 -5.0107 -2.7393

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