GENERAL INFO

Title: TS_4_5_anti
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478753
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: -656.242826332 Eh

Spin

S^2

S**2 before annihilation = 0.8220

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 3.2144 2.8372 4.2875

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6976 -95.8042 -90.8870 -9.6308 -2.3822 0.5617

JOB |

Energies

Energy Value Units
SCF Done: -656.242826332 Eh
Zero-point correction 0.273723 Eh
Thermal correction to Energy 0.290486 Eh
Thermal correction to Enthalpy 0.291431 Eh
Thermal correction to Gibbs Free Energy 0.227544 Eh
Sum of electronic and zero-point Energies -655.969103 Eh
Sum of electronic and thermal Energies -655.952340 Eh
Sum of electronic and thermal Enthalpies -655.951396 Eh
Sum of electronic and thermal Free Energies -656.015282 Eh

Spin

S^2

S**2 before annihilation = 0.8220

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 3.2144 2.8372 4.2875

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6976 -95.8042 -90.8870 -9.6308 -2.3822 0.5617

JOB |

Energies

Energy Value Units
SCF Done: -656.954267377 Eh

Energy Value Units
HF -656.9542674 Eh

Spin

S^2

S**2 before annihilation = 0.8186

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8926 -4.4364 -1.1406 4.6668

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4670 -98.6202 -93.5770 7.5189 -2.2200 2.3733

JOB |

Energies

Energy Value Units
SCF Done: -657.087036233 Eh

Energy Value Units
HF -657.0870362 Eh

Spin

S^2

S**2 before annihilation = 0.7892

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5327 -4.6562 -1.0795 4.8093

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0151 -99.0192 -92.5814 8.1056 -1.8920 1.7062

JOB |

Energies

Energy Value Units
SCF Done: -656.677235202 Eh

Energy Value Units
HF -656.6772352 Eh

Spin

S^2

S**2 before annihilation = 0.8085

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7436 -4.5530 -1.2057 4.7683

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5223 -99.3182 -93.6963 7.6691 -2.0303 2.0385

JOB |

Energies

Energy Value Units
SCF Done: -656.415610920 Eh

Energy Value Units
HF -656.4156109 Eh

Spin

S^2

S**2 before annihilation = 0.8101

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7770 -4.5099 -1.0598 4.6975

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8348 -98.6694 -93.6170 7.9256 -2.3209 2.4359

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