GENERAL INFO

Title: /NMR_Files/Compound_1_Files/Opt_Files Conformer_18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494625
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: -811.789927641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1227 -0.9689 0.5169 3.3101

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9137 -111.6361 -111.2993 -13.6727 -12.5018 -0.2934

JOB |

Energies

Energy Value Units
SCF Done: -811.789927641 Eh
Zero-point correction 0.374528 Eh
Thermal correction to Energy 0.391270 Eh
Thermal correction to Enthalpy 0.392214 Eh
Thermal correction to Gibbs Free Energy 0.333099 Eh
Sum of electronic and zero-point Energies -811.415400 Eh
Sum of electronic and thermal Energies -811.398658 Eh
Sum of electronic and thermal Enthalpies -811.397714 Eh
Sum of electronic and thermal Free Energies -811.456828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1227 -0.9689 0.5169 3.3101

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9137 -111.6361 -111.2993 -13.6727 -12.5018 -0.2934

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