GENERAL INFO

Title: /NMR_Files/Compound_1_Files/Opt_Files Conformer_39
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494635
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: -811.789607008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4363 2.0948 0.8810 4.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3893 -108.5164 -111.7957 0.3986 -11.0187 -1.4051

JOB |

Energies

Energy Value Units
SCF Done: -811.789607008 Eh
Zero-point correction 0.374327 Eh
Thermal correction to Energy 0.391126 Eh
Thermal correction to Enthalpy 0.392070 Eh
Thermal correction to Gibbs Free Energy 0.332829 Eh
Sum of electronic and zero-point Energies -811.415280 Eh
Sum of electronic and thermal Energies -811.398481 Eh
Sum of electronic and thermal Enthalpies -811.397537 Eh
Sum of electronic and thermal Free Energies -811.456778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4363 2.0948 0.8810 4.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3893 -108.5164 -111.7957 0.3986 -11.0187 -1.4051

Report data Creative Commons License
This HTML file Creative Commons License