GENERAL INFO

Title: /NMR_Files/Compound_1_Files/Opt_Files Conformer_13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494620
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: -811.790150256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4597 1.3244 -0.6884 4.7028

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8378 -115.1111 -107.8637 -11.0178 -6.5473 -1.1048

JOB |

Energies

Energy Value Units
SCF Done: -811.790150256 Eh
Zero-point correction 0.374556 Eh
Thermal correction to Energy 0.391161 Eh
Thermal correction to Enthalpy 0.392105 Eh
Thermal correction to Gibbs Free Energy 0.333756 Eh
Sum of electronic and zero-point Energies -811.415594 Eh
Sum of electronic and thermal Energies -811.398990 Eh
Sum of electronic and thermal Enthalpies -811.398046 Eh
Sum of electronic and thermal Free Energies -811.456395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4597 1.3244 -0.6884 4.7028

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8378 -115.1111 -107.8637 -11.0178 -6.5473 -1.1048

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