GENERAL INFO

Title: TS_4_5_iso
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478754
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H17O
Calculation type: Geometry optimization TS
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: -656.238378670 Eh

Spin

S^2

S**2 before annihilation = 0.7973

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5478 2.8988 1.5351 4.1534

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8725 -90.4683 -78.9376 0.9049 -1.1196 3.3959

JOB |

Energies

Energy Value Units
SCF Done: -656.238378670 Eh
Zero-point correction 0.273607 Eh
Thermal correction to Energy 0.290505 Eh
Thermal correction to Enthalpy 0.291449 Eh
Thermal correction to Gibbs Free Energy 0.225987 Eh
Sum of electronic and zero-point Energies -655.964772 Eh
Sum of electronic and thermal Energies -655.947874 Eh
Sum of electronic and thermal Enthalpies -655.946929 Eh
Sum of electronic and thermal Free Energies -656.012392 Eh

Spin

S^2

S**2 before annihilation = 0.7973

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5478 2.8988 1.5351 4.1534

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8725 -90.4683 -78.9376 0.9049 -1.1196 3.3959

JOB |

Energies

Energy Value Units
SCF Done: -656.950675848 Eh

Energy Value Units
HF -656.9506758 Eh

Spin

S^2

S**2 before annihilation = 0.7945

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1712 2.7145 3.4704 4.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5052 -88.4593 -101.1805 8.5550 16.5016 -3.5900

JOB |

Energies

Energy Value Units
SCF Done: -657.083686114 Eh

Energy Value Units
HF -657.0836861 Eh

Spin

S^2

S**2 before annihilation = 0.7831

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6480 2.7301 3.3577 4.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0207 -88.9534 -99.8898 8.7901 15.3808 -3.7812

JOB |

Energies

Energy Value Units
SCF Done: -656.674154923 Eh

Energy Value Units
HF -656.6741549 Eh

Spin

S^2

S**2 before annihilation = 0.7951

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3510 2.7714 3.3597 4.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1245 -89.1238 -101.3387 8.7537 15.8011 -3.7223

JOB |

Energies

Energy Value Units
SCF Done: -656.410828834 Eh

Energy Value Units
HF -656.4108288 Eh

Spin

S^2

S**2 before annihilation = 0.7901

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3407 2.6656 3.4866 4.5890

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4839 -88.4699 -101.1264 8.5360 16.4830 -3.5545

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