GENERAL INFO

Title: TS_8_9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478733
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: -656.222981172 Eh

Spin

S^2

S**2 before annihilation = 0.8002

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9048 2.3396 2.0682 3.2511

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2963 -76.3663 -106.3025 9.0427 -3.7640 -4.5205

JOB |

Energies

Energy Value Units
SCF Done: -656.222981172 Eh
Zero-point correction 0.272470 Eh
Thermal correction to Energy 0.289682 Eh
Thermal correction to Enthalpy 0.290626 Eh
Thermal correction to Gibbs Free Energy 0.225400 Eh
Sum of electronic and zero-point Energies -655.950512 Eh
Sum of electronic and thermal Energies -655.933299 Eh
Sum of electronic and thermal Enthalpies -655.932355 Eh
Sum of electronic and thermal Free Energies -655.997582 Eh

Spin

S^2

S**2 before annihilation = 0.8002

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9048 2.3396 2.0682 3.2512

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2963 -76.3663 -106.3026 9.0427 -3.7640 -4.5205

JOB |

Energies

Energy Value Units
SCF Done: -656.933233593 Eh

Energy Value Units
HF -656.9332336 Eh

Spin

S^2

S**2 before annihilation = 0.7981

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7422 0.3242 2.9834 3.4700

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8441 -94.8108 -92.9805 5.8186 -3.7398 1.7437

JOB |

Energies

Energy Value Units
SCF Done: -657.066965548 Eh

Energy Value Units
HF -657.0669655 Eh

Spin

S^2

S**2 before annihilation = 0.7845

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4940 0.2971 2.8546 3.2356

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7276 -95.8246 -91.8799 5.2651 -2.7788 1.3312

JOB |

Energies

Energy Value Units
SCF Done: -656.659760293 Eh

Energy Value Units
HF -656.6597603 Eh

Spin

S^2

S**2 before annihilation = 0.7918

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6666 0.3061 2.8528 3.3181

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3654 -95.7979 -92.9653 5.6269 -3.1625 1.4985

JOB |

Energies

Energy Value Units
SCF Done: -656.393750807 Eh

Energy Value Units
HF -656.3937508 Eh

Spin

S^2

S**2 before annihilation = 0.7932

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6625 0.3260 2.9373 3.3908

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6679 -95.0974 -93.0810 5.7419 -3.8219 1.8981

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