GENERAL INFO

Title: /NMR_Files/Compound_1_Files/Opt_Files Conformer_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494610
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: -811.791980679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1931 1.4303 2.9142 3.9177

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9779 -125.1869 -113.8125 -1.7504 4.1947 0.8622

JOB |

Energies

Energy Value Units
SCF Done: -811.791980679 Eh
Zero-point correction 0.374383 Eh
Thermal correction to Energy 0.391167 Eh
Thermal correction to Enthalpy 0.392111 Eh
Thermal correction to Gibbs Free Energy 0.333000 Eh
Sum of electronic and zero-point Energies -811.417598 Eh
Sum of electronic and thermal Energies -811.400814 Eh
Sum of electronic and thermal Enthalpies -811.399870 Eh
Sum of electronic and thermal Free Energies -811.458980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1931 1.4303 2.9142 3.9177

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9779 -125.1869 -113.8125 -1.7504 4.1947 0.8622

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