GENERAL INFO

Title: TS_4_5_syn
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478755
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: -656.244806095 Eh

Spin

S^2

S**2 before annihilation = 0.8227

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3160 -3.0854 -2.7999 4.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4912 -104.9519 -84.7788 2.7512 -2.4048 -8.6378

JOB |

Energies

Energy Value Units
SCF Done: -656.244806095 Eh
Zero-point correction 0.273383 Eh
Thermal correction to Energy 0.290310 Eh
Thermal correction to Enthalpy 0.291254 Eh
Thermal correction to Gibbs Free Energy 0.226232 Eh
Sum of electronic and zero-point Energies -655.971423 Eh
Sum of electronic and thermal Energies -655.954496 Eh
Sum of electronic and thermal Enthalpies -655.953552 Eh
Sum of electronic and thermal Free Energies -656.018574 Eh

Spin

S^2

S**2 before annihilation = 0.8227

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3160 -3.0854 -2.7999 4.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4912 -104.9519 -84.7788 2.7512 -2.4048 -8.6378

JOB |

Energies

Energy Value Units
SCF Done: -656.956438758 Eh

Energy Value Units
HF -656.9564388 Eh

Spin

S^2

S**2 before annihilation = 0.8191

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7081 3.1502 3.1138 4.7473

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6611 -94.0632 -93.7873 -12.4959 -5.6800 0.1395

JOB |

Energies

Energy Value Units
SCF Done: -657.088674586 Eh

Energy Value Units
HF -657.0886746 Eh

Spin

S^2

S**2 before annihilation = 0.7899

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1019 3.1954 3.0835 4.9129

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7050 -93.5128 -93.4190 -12.1097 -5.8568 -0.7288

JOB |

Energies

Energy Value Units
SCF Done: -656.679806092 Eh

Energy Value Units
HF -656.6798061 Eh

Spin

S^2

S**2 before annihilation = 0.8087

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8489 3.1302 3.1908 4.8372

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6299 -94.3295 -94.2068 -12.2209 -5.7533 -0.3293

JOB |

Energies

Energy Value Units
SCF Done: -656.418156105 Eh

Energy Value Units
HF -656.4181561 Eh

Spin

S^2

S**2 before annihilation = 0.8106

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8713 3.2079 3.0328 4.7948

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3395 -93.9615 -93.7657 -12.6504 -5.5805 0.2021

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