GENERAL INFO

Title: /NMR_Files/Compound_1_Files/Opt_Files Conformer_33
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494633
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: -811.790452445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4310 1.7645 4.5821 4.9290

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0126 -97.1809 -114.6720 -3.4258 1.1342 5.4729

JOB |

Energies

Energy Value Units
SCF Done: -811.790452445 Eh
Zero-point correction 0.374275 Eh
Thermal correction to Energy 0.391101 Eh
Thermal correction to Enthalpy 0.392045 Eh
Thermal correction to Gibbs Free Energy 0.332803 Eh
Sum of electronic and zero-point Energies -811.416177 Eh
Sum of electronic and thermal Energies -811.399351 Eh
Sum of electronic and thermal Enthalpies -811.398407 Eh
Sum of electronic and thermal Free Energies -811.457650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4310 1.7645 4.5821 4.9290

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0126 -97.1810 -114.6720 -3.4258 1.1342 5.4729

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