GENERAL INFO

Title: small_basis_A-2-Br_NiITMe2_eta2_PhBr_fCl_nosolv_solv_fixCBr
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Maseras, Feliu
Formula: C20H29BrN4Ni
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

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: -1181.19618111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.9141 2.5925 3.4281 16.4843

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.0880 -167.2807 -161.8666 -60.6890 -34.0828 -13.1901

JOB |

Energies

Energy Value Units
SCF Done: -1181.19618111 Eh
Zero-point correction 0.462285 Eh
Thermal correction to Energy 0.492735 Eh
Thermal correction to Enthalpy 0.493679 Eh
Thermal correction to Gibbs Free Energy 0.399695 Eh
Sum of electronic and zero-point Energies -1180.733896 Eh
Sum of electronic and thermal Energies -1180.703446 Eh
Sum of electronic and thermal Enthalpies -1180.702502 Eh
Sum of electronic and thermal Free Energies -1180.796486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.9141 2.5925 3.4281 16.4843

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.0881 -167.2806 -161.8666 -60.6890 -34.0828 -13.1901

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