GENERAL INFO

Title: small_basis_A-3-I_cis-NiIPhITMe2_sqp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Maseras, Feliu
Formula: C20H29IN4Ni
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: -1179.48232297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.8745 6.6775 -7.2732 19.5509

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1880 -197.5399 -151.7003 -68.0673 -1.6486 12.0505

JOB |

Energies

Energy Value Units
SCF Done: -1179.48232297 Eh
Zero-point correction 0.464624 Eh
Thermal correction to Energy 0.495064 Eh
Thermal correction to Enthalpy 0.496008 Eh
Thermal correction to Gibbs Free Energy 0.400859 Eh
Sum of electronic and zero-point Energies -1179.017699 Eh
Sum of electronic and thermal Energies -1178.987259 Eh
Sum of electronic and thermal Enthalpies -1178.986315 Eh
Sum of electronic and thermal Free Energies -1179.081464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.8745 6.6775 -7.2732 19.5509

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1880 -197.5399 -151.7003 -68.0673 -1.6486 12.0505

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