GENERAL INFO

Title: /NMR_Files/Compound_1_Files/Opt_Files Conformer_20
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494626
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: -811.790018559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3872 -3.0292 2.3242 4.0623

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9085 -98.0297 -113.9785 -7.5288 -11.8472 -6.2979

JOB |

Energies

Energy Value Units
SCF Done: -811.790018559 Eh
Zero-point correction 0.374423 Eh
Thermal correction to Energy 0.391209 Eh
Thermal correction to Enthalpy 0.392153 Eh
Thermal correction to Gibbs Free Energy 0.332952 Eh
Sum of electronic and zero-point Energies -811.415595 Eh
Sum of electronic and thermal Energies -811.398809 Eh
Sum of electronic and thermal Enthalpies -811.397865 Eh
Sum of electronic and thermal Free Energies -811.457067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3872 -3.0292 2.3242 4.0623

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9085 -98.0297 -113.9785 -7.5288 -11.8472 -6.2979

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