GENERAL INFO

Title: /NMR_Files/Compound_1_Files/Opt_Files Conformer_21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494627
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: -811.788462013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5158 -1.8593 0.6658 3.1984

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1970 -101.3064 -115.2188 -7.2936 -0.1567 2.3059

JOB |

Energies

Energy Value Units
SCF Done: -811.788462013 Eh
Zero-point correction 0.373662 Eh
Thermal correction to Energy 0.390966 Eh
Thermal correction to Enthalpy 0.391910 Eh
Thermal correction to Gibbs Free Energy 0.331764 Eh
Sum of electronic and zero-point Energies -811.414800 Eh
Sum of electronic and thermal Energies -811.397496 Eh
Sum of electronic and thermal Enthalpies -811.396552 Eh
Sum of electronic and thermal Free Energies -811.456698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5158 -1.8593 0.6658 3.1984

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1970 -101.3064 -115.2188 -7.2936 -0.1567 2.3059

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