GENERAL INFO

Title: /NMR_Files/Compound_1_Files/Opt_Files Conformer_47
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494638
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: -811.788958037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8934 2.7121 3.3372 6.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8306 -112.4644 -111.5862 -4.1917 -0.2843 -4.8462

JOB |

Energies

Energy Value Units
SCF Done: -811.788958037 Eh
Zero-point correction 0.373911 Eh
Thermal correction to Energy 0.391081 Eh
Thermal correction to Enthalpy 0.392025 Eh
Thermal correction to Gibbs Free Energy 0.332264 Eh
Sum of electronic and zero-point Energies -811.415047 Eh
Sum of electronic and thermal Energies -811.397877 Eh
Sum of electronic and thermal Enthalpies -811.396933 Eh
Sum of electronic and thermal Free Energies -811.456694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8934 2.7121 3.3372 6.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8306 -112.4644 -111.5862 -4.1917 -0.2842 -4.8462

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