GENERAL INFO

Title: /BS BS_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494951
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio: Sampedro, Diego: Sanosa, Nil
Formula: C35H33NP
Calculation type: Geometry optimization TS
Method(s): wB97xD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 3

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1747.90508958 Eh

Energy Value Units
HF -1747.9050896 Eh

Spin

S^2

S**2 before annihilation = 2.0529

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9723 1.9227 -2.6717 4.4350

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5728 -189.7177 -183.2458 -3.2478 8.5997 10.6795

JOB |

Energies

Energy Value Units
SCF Done: -1747.93507871 Eh

Spin

S^2

S**2 before annihilation = 0.3231

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6939 2.0321 -2.6807 4.3097

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9387 -189.4930 -182.9684 -3.0719 8.7284 10.1661

JOB |

Energies

Energy Value Units
SCF Done: -1747.93507871 Eh
Zero-point correction 0.588485 Eh
Thermal correction to Energy 0.619685 Eh
Thermal correction to Enthalpy 0.620630 Eh
Thermal correction to Gibbs Free Energy 0.525332 Eh
Sum of electronic and zero-point Energies -1747.346594 Eh
Sum of electronic and thermal Energies -1747.315393 Eh
Sum of electronic and thermal Enthalpies -1747.314449 Eh
Sum of electronic and thermal Free Energies -1747.409747 Eh

Spin

S^2

S**2 before annihilation = 0.3231

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6939 2.0321 -2.6808 4.3097

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9387 -189.4930 -182.9684 -3.0719 8.7284 10.1661

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