GENERAL INFO

Title: 07-TrMt-I4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116426
Program: Gaussian 16 ES64L-G16RevC.02
Author: Sciortino, Giuseppe
Formula: C52H55B2Br9Cu2N14
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -26368.8079005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6155 1.8898 10.0739 12.1992

Quadrupole moment

XX YY ZZ XY XZ YZ
-613.8661 -547.9165 -554.8736 -25.8629 24.3133 -0.8027

JOB |

Energies

Energy Value Units
SCF Done: -26368.8079005 Eh
Zero-point correction 1.007499 Eh
Thermal correction to Energy 1.093570 Eh
Thermal correction to Enthalpy 1.094515 Eh
Thermal correction to Gibbs Free Energy 0.873133 Eh
Sum of electronic and zero-point Energies -26367.800401 Eh
Sum of electronic and thermal Energies -26367.714330 Eh
Sum of electronic and thermal Enthalpies -26367.713386 Eh
Sum of electronic and thermal Free Energies -26367.934768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6156 1.8897 10.0739 12.1992

Quadrupole moment

XX YY ZZ XY XZ YZ
-613.8658 -547.9164 -554.8735 -25.8630 24.3134 -0.8027

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