GENERAL INFO

Title: small_basis_B-5-Cl_NiIMes2_ClPh_fromBr_t_ossts_ircrev_t_opt
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Maseras, Feliu
Formula: C48H53ClN4Ni
Calculation type: Geometry optimization Minimum
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: -2709.75023475 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0448 -0.2839 1.3186 1.3496

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.5790 -301.4560 -297.5745 5.1812 4.6993 -4.1261

JOB |

Energies

Energy Value Units
SCF Done: -2709.75023475 Eh
Zero-point correction 0.894754 Eh
Thermal correction to Energy 0.950637 Eh
Thermal correction to Enthalpy 0.951581 Eh
Thermal correction to Gibbs Free Energy 0.801604 Eh
Sum of electronic and zero-point Energies -2708.855481 Eh
Sum of electronic and thermal Energies -2708.799598 Eh
Sum of electronic and thermal Enthalpies -2708.798653 Eh
Sum of electronic and thermal Free Energies -2708.948631 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0448 -0.2839 1.3186 1.3496

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.5790 -301.4560 -297.5744 5.1812 4.6993 -4.1261

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