GENERAL INFO

Title: /TS1/TS1_search_qst int1NHsalt_wB97XD_def2svp_SMD-DCM_ener_optqstmax3_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486121
Program: Gaussian 16 ES64L-G16RevC.02
Author: Dell'Amico, Luca: Krishnan, Chandu: Serapian, Stefano A.: Cormier, Gabriel: Bortolus, Marco
Formula: C37H31NO2P2
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 2

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -2314.49770684 Eh

Spin

S^2

S**2 before annihilation = 0.7555

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0416 -1.3559 -2.9895 5.2067

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5206 -205.9970 -202.9819 1.2014 6.3927 10.3207

JOB |

Energies

Energy Value Units
SCF Done: -2314.49770684 Eh
Zero-point correction 0.583544 Eh
Thermal correction to Energy 0.619083 Eh
Thermal correction to Enthalpy 0.620027 Eh
Thermal correction to Gibbs Free Energy 0.512510 Eh
Sum of electronic and zero-point Energies -2313.914163 Eh
Sum of electronic and thermal Energies -2313.878624 Eh
Sum of electronic and thermal Enthalpies -2313.877680 Eh
Sum of electronic and thermal Free Energies -2313.985196 Eh

Spin

S^2

S**2 before annihilation = 0.7555

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0416 -1.3559 -2.9895 5.2067

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5207 -205.9970 -202.9820 1.2014 6.3927 10.3207

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