GENERAL INFO

Title: 38-IPr-I4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116455
Program: Gaussian 16 ES64L-G16RevC.02
Author: Sciortino, Giuseppe
Formula: C71H76BBr3CuF18N11
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: -13087.6911111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.7933 5.6798 -1.3579 25.4718

Quadrupole moment

XX YY ZZ XY XZ YZ
-627.5697 -616.3413 -627.8959 21.7324 2.6101 3.2057

JOB |

Energies

Energy Value Units
SCF Done: -13087.6911111 Eh
Zero-point correction 1.393330 Eh
Thermal correction to Energy 1.500730 Eh
Thermal correction to Enthalpy 1.501674 Eh
Thermal correction to Gibbs Free Energy 1.239997 Eh
Sum of electronic and zero-point Energies -13086.297781 Eh
Sum of electronic and thermal Energies -13086.190381 Eh
Sum of electronic and thermal Enthalpies -13086.189437 Eh
Sum of electronic and thermal Free Energies -13086.451114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.7933 5.6798 -1.3579 25.4718

Quadrupole moment

XX YY ZZ XY XZ YZ
-627.5695 -616.3413 -627.8959 21.7324 2.6100 3.2057

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