GENERAL INFO

Title: 02-TrMt-I1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116421
Program: Gaussian 16 ES64L-G16RevB.01
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
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -26368.8072823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0378 -1.6375 0.8719 2.1257

Quadrupole moment

XX YY ZZ XY XZ YZ
-640.4719 -559.1508 -539.1251 -15.7233 -4.6856 12.5112

JOB |

Energies

Energy Value Units
SCF Done: -26368.8072823 Eh
Zero-point correction 1.007057 Eh
Thermal correction to Energy 1.093449 Eh
Thermal correction to Enthalpy 1.094394 Eh
Thermal correction to Gibbs Free Energy 0.867379 Eh
Sum of electronic and zero-point Energies -26367.800225 Eh
Sum of electronic and thermal Energies -26367.713833 Eh
Sum of electronic and thermal Enthalpies -26367.712889 Eh
Sum of electronic and thermal Free Energies -26367.939903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0378 -1.6375 0.8719 2.1257

Quadrupole moment

XX YY ZZ XY XZ YZ
-640.4715 -559.1505 -539.1249 -15.7233 -4.6857 12.5113

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