GENERAL INFO

Title: 5_iso_D
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478748
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H17O
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD UM06L UM06 UPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -656.304280789 Eh

Spin

S^2

S**2 before annihilation = 0.7665

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1986 0.9305 3.4617 4.2051

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7459 -88.5875 -75.0812 1.4182 -0.2566 -1.8001

JOB |

Energies

Energy Value Units
SCF Done: -656.304280789 Eh
Zero-point correction 0.277818 Eh
Thermal correction to Energy 0.293960 Eh
Thermal correction to Enthalpy 0.294904 Eh
Thermal correction to Gibbs Free Energy 0.230562 Eh
Sum of electronic and zero-point Energies -656.026463 Eh
Sum of electronic and thermal Energies -656.010321 Eh
Sum of electronic and thermal Enthalpies -656.009376 Eh
Sum of electronic and thermal Free Energies -656.073718 Eh

Spin

S^2

S**2 before annihilation = 0.7665

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1986 0.9305 3.4617 4.2051

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7459 -88.5875 -75.0812 1.4182 -0.2566 -1.8001

JOB |

Energies

Energy Value Units
SCF Done: -657.013229695 Eh

Energy Value Units
HF -657.0132297 Eh

Spin

S^2

S**2 before annihilation = 0.7649

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7869 0.6847 -4.4080 4.5297

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9154 -88.3200 -107.2657 -0.6222 18.2606 2.2057

JOB |

Energies

Energy Value Units
SCF Done: -657.135861813 Eh

Energy Value Units
HF -657.1358618 Eh

Spin

S^2

S**2 before annihilation = 0.7624

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6056 0.8022 -4.1674 4.2869

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9925 -89.0680 -105.9148 -1.0254 17.0678 2.0085

JOB |

Energies

Energy Value Units
SCF Done: -656.729934611 Eh

Energy Value Units
HF -656.7299346 Eh

Spin

S^2

S**2 before annihilation = 0.7624

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7006 0.7171 -4.3049 4.4201

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8732 -89.1315 -107.2401 -0.7975 17.6739 2.1370

JOB |

Energies

Energy Value Units
SCF Done: -656.474252269 Eh

Energy Value Units
HF -656.4742523 Eh

Spin

S^2

S**2 before annihilation = 0.7654

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7159 0.6865 -4.3361 4.4481

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4982 -88.4015 -107.0923 -0.6778 18.0182 2.1938

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