GENERAL INFO

Title: Ir-E
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68816
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C32H28IrN6
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 3 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1669.47528135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1532 8.1310 -6.1279 10.9961

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3202 -131.4618 -94.1371 14.1488 17.5819 -18.2705

JOB |

Energies

Energy Value Units
SCF Done: -1669.47528135 Eh
Zero-point correction 0.542767 Eh
Thermal correction to Energy 0.574798 Eh
Thermal correction to Enthalpy 0.575742 Eh
Thermal correction to Gibbs Free Energy 0.478518 Eh
Sum of electronic and zero-point Energies -1668.932515 Eh
Sum of electronic and thermal Energies -1668.900483 Eh
Sum of electronic and thermal Enthalpies -1668.899539 Eh
Sum of electronic and thermal Free Energies -1668.996763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1532 8.1310 -6.1279 10.9961

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3202 -131.4618 -94.1370 14.1488 17.5820 -18.2705

Report data Creative Commons License
This HTML file Creative Commons License