GENERAL INFO

Title: small_basis_TS-B-5-6-I_NiIMes2_IPh_ossts_fBr_1_t_scanCI_s5t_osst
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Maseras, Feliu
Formula: C48H53IN4Ni
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: -2260.95387478 Eh

Spin

S^2

S**2 before annihilation = 0.1035

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0277 1.0387 -6.5266 6.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.1951 -303.2753 -323.0507 5.2283 -7.4528 14.0764

JOB |

Energies

Energy Value Units
SCF Done: -2260.95387479 Eh
Zero-point correction 0.892821 Eh
Thermal correction to Energy 0.948616 Eh
Thermal correction to Enthalpy 0.949560 Eh
Thermal correction to Gibbs Free Energy 0.799907 Eh
Sum of electronic and zero-point Energies -2260.061053 Eh
Sum of electronic and thermal Energies -2260.005258 Eh
Sum of electronic and thermal Enthalpies -2260.004314 Eh
Sum of electronic and thermal Free Energies -2260.153967 Eh

Spin

S^2

S**2 before annihilation = 0.1035

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0277 1.0387 -6.5266 6.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.1951 -303.2753 -323.0507 5.2283 -7.4528 14.0764

Report data Creative Commons License
This HTML file Creative Commons License