GENERAL INFO

Title: small_basis_TS-A-5-6-Br_NiITMe2_ha_BrPh_fIMes_fix_t_ossts
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Maseras, Feliu
Formula: C20H29BrN4Ni
Calculation type: Geometry optimization TS
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -1181.16693544 Eh

Spin

S^2

S**2 before annihilation = 0.2398

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5740 0.9319 -5.5567 5.6634

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7728 -126.6102 -177.0561 -15.6489 -1.4346 10.4092

JOB |

Energies

Energy Value Units
SCF Done: -1181.16693544 Eh
Zero-point correction 0.460729 Eh
Thermal correction to Energy 0.491670 Eh
Thermal correction to Enthalpy 0.492614 Eh
Thermal correction to Gibbs Free Energy 0.393548 Eh
Sum of electronic and zero-point Energies -1180.706207 Eh
Sum of electronic and thermal Energies -1180.675266 Eh
Sum of electronic and thermal Enthalpies -1180.674322 Eh
Sum of electronic and thermal Free Energies -1180.773388 Eh

Spin

S^2

S**2 before annihilation = 0.2398

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5740 0.9318 -5.5567 5.6634

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7728 -126.6102 -177.0561 -15.6489 -1.4346 10.4092

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