GENERAL INFO

Title: TS_8_9_iso
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478734
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: -656.225731692 Eh

Spin

S^2

S**2 before annihilation = 0.8113

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2973 -0.4542 4.6307 4.6624

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8435 -91.9509 -110.3642 -0.9664 -7.2881 21.8576

JOB |

Energies

Energy Value Units
SCF Done: -656.225731692 Eh
Zero-point correction 0.272751 Eh
Thermal correction to Energy 0.289763 Eh
Thermal correction to Enthalpy 0.290707 Eh
Thermal correction to Gibbs Free Energy 0.225670 Eh
Sum of electronic and zero-point Energies -655.952980 Eh
Sum of electronic and thermal Energies -655.935969 Eh
Sum of electronic and thermal Enthalpies -655.935024 Eh
Sum of electronic and thermal Free Energies -656.000061 Eh

Spin

S^2

S**2 before annihilation = 0.8113

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2973 -0.4542 4.6307 4.6624

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8435 -91.9509 -110.3642 -0.9664 -7.2881 21.8576

JOB |

Energies

Energy Value Units
SCF Done: -656.937629035 Eh

Energy Value Units
HF -656.937629 Eh

Spin

S^2

S**2 before annihilation = 0.8080

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4313 -4.3218 -0.2776 4.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7812 -93.3127 -97.2403 14.0889 -3.8761 -1.4938

JOB |

Energies

Energy Value Units
SCF Done: -657.073272587 Eh

Energy Value Units
HF -657.0732726 Eh

Spin

S^2

S**2 before annihilation = 0.7867

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4435 -4.4486 -0.2939 5.0840

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0456 -94.1337 -95.6924 13.5987 -2.9887 -0.9949

JOB |

Energies

Energy Value Units
SCF Done: -656.665528567 Eh

Energy Value Units
HF -656.6655286 Eh

Spin

S^2

S**2 before annihilation = 0.7984

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3353 -4.3446 -0.2556 4.9391

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1907 -94.1973 -97.1201 13.7579 -3.4309 -1.1832

JOB |

Energies

Energy Value Units
SCF Done: -656.398701509 Eh

Energy Value Units
HF -656.3987015 Eh

Spin

S^2

S**2 before annihilation = 0.8030

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5000 -4.3852 -0.2810 5.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3460 -93.4154 -97.2517 14.0521 -3.8485 -1.4549

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