GENERAL INFO

Title: small_basis_A-2-Cl_cisNiClPhITMe2_isom1_r_scanCCl_s15
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Maseras, Feliu
Formula: C20H29ClN4Ni
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - 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: -1628.20971396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4788 1.5320 -13.7237 13.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3684 -126.9483 -214.0240 -4.4858 -6.2835 -50.4498

JOB |

Energies

Energy Value Units
SCF Done: -1628.20971396 Eh
Zero-point correction 0.462292 Eh
Thermal correction to Energy 0.492696 Eh
Thermal correction to Enthalpy 0.493640 Eh
Thermal correction to Gibbs Free Energy 0.400001 Eh
Sum of electronic and zero-point Energies -1627.747422 Eh
Sum of electronic and thermal Energies -1627.717018 Eh
Sum of electronic and thermal Enthalpies -1627.716074 Eh
Sum of electronic and thermal Free Energies -1627.809713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4788 1.5320 -13.7237 13.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3684 -126.9483 -214.0240 -4.4859 -6.2835 -50.4498

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