GENERAL INFO

Title: small_basis_C-1_NiIXy2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Maseras, Feliu
Formula: C38H40N4Ni
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: -1860.60303884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3395 0.1628 0.1521 0.4060

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.5667 -236.3505 -236.4283 -0.7255 -4.2875 7.0442

JOB |

Energies

Energy Value Units
SCF Done: -1860.60303884 Eh
Zero-point correction 0.691478 Eh
Thermal correction to Energy 0.732827 Eh
Thermal correction to Enthalpy 0.733771 Eh
Thermal correction to Gibbs Free Energy 0.618076 Eh
Sum of electronic and zero-point Energies -1859.911561 Eh
Sum of electronic and thermal Energies -1859.870212 Eh
Sum of electronic and thermal Enthalpies -1859.869268 Eh
Sum of electronic and thermal Free Energies -1859.984963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3395 0.1628 0.1521 0.4061

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.5665 -236.3506 -236.4283 -0.7256 -4.2875 7.0442

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