GENERAL INFO

Title: small_basis_NiCODIXy_NiCODIXy
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Maseras, Feliu
Formula: C27H32N2Ni
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: -1327.03087490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0370 -1.7332 3.7695 4.6220

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4516 -174.4017 -173.0218 8.2524 -2.1879 1.4338

JOB |

Energies

Energy Value Units
SCF Done: -1327.03087490 Eh
Zero-point correction 0.526135 Eh
Thermal correction to Energy 0.555894 Eh
Thermal correction to Enthalpy 0.556838 Eh
Thermal correction to Gibbs Free Energy 0.465224 Eh
Sum of electronic and zero-point Energies -1326.504740 Eh
Sum of electronic and thermal Energies -1326.474981 Eh
Sum of electronic and thermal Enthalpies -1326.474037 Eh
Sum of electronic and thermal Free Energies -1326.565651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0370 -1.7332 3.7695 4.6220

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4515 -174.4016 -173.0218 8.2524 -2.1879 1.4338

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