GENERAL INFO

Title: /NMR_Files/Compound_1_Files/Opt_Files Conformer_60
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494640
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: -811.787805414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6590 2.9143 2.0295 3.9197

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5850 -117.0683 -105.0356 -11.9349 3.2968 -3.4414

JOB |

Energies

Energy Value Units
SCF Done: -811.787805414 Eh
Zero-point correction 0.373851 Eh
Thermal correction to Energy 0.391077 Eh
Thermal correction to Enthalpy 0.392021 Eh
Thermal correction to Gibbs Free Energy 0.332016 Eh
Sum of electronic and zero-point Energies -811.413955 Eh
Sum of electronic and thermal Energies -811.396728 Eh
Sum of electronic and thermal Enthalpies -811.395784 Eh
Sum of electronic and thermal Free Energies -811.455790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6590 2.9143 2.0295 3.9197

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5850 -117.0683 -105.0356 -11.9349 3.2968 -3.4414

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