GENERAL INFO

Title: small_basis_A-3-Br_cis-NiBrPhITMe2_sqp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13129
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] (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: -1181.26427431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.1526 6.8200 -5.6636 18.4254

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6659 -196.3840 -145.7694 -65.3428 -6.3533 6.4114

JOB |

Energies

Energy Value Units
SCF Done: -1181.26427431 Eh
Zero-point correction 0.464650 Eh
Thermal correction to Energy 0.494879 Eh
Thermal correction to Enthalpy 0.495823 Eh
Thermal correction to Gibbs Free Energy 0.402691 Eh
Sum of electronic and zero-point Energies -1180.799625 Eh
Sum of electronic and thermal Energies -1180.769395 Eh
Sum of electronic and thermal Enthalpies -1180.768451 Eh
Sum of electronic and thermal Free Energies -1180.861583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.1526 6.8200 -5.6636 18.4254

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6660 -196.3840 -145.7694 -65.3428 -6.3533 6.4114

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